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In this work, the theoretical description of the 4- and 3-substituted-cinnamic acid esterification with different electron donating and electron withdrawing groups was performed at the B3LYP and M06-2X levels, as a two-step process: the O-protonation and the nucleophile attack by ethanol. In parallel, an experimental work devoted to the synthesis and characterization of the substituted-cinnamate esters has also been performed. In order to quantify the substituents effects, quantitative structure-property relationship (QSPR) models based on the atomic charges, Fukui functions and the Frontier Effective-for-Reaction Molecular Orbitals (FERMO) energies were investigated. In fact, the Fukui functions, ƒ+C and ƒ−O, indicated poor correlations for each individual step, and in contrast with the general literature, the O-protonation step is affected both by the FERMO energies and the O-charges of the carbonyl group. Since the process was shown to not be totally described by either charge- or frontier
International Journal of Quantitative Structure-Property Relationships (IJQSPR): 2379-7487, 2379-7479: Medicine & Healthcare Journals
TY - JOUR. T1 - Molecular connectivity and antifungal activity. A quantitative structure-activity relationship study of substituted phenols against skin pathogens. AU - Samanta, A. K.. AU - Ray, S. K.. AU - Basak, S. C.. AU - Bose, S. K.. PY - 1982/12/1. Y1 - 1982/12/1. N2 - The plot of minimum inhibitory concentration (MIC) vs. 2χ(v) of 12 phenolic compounds delineates the congeners into 3 distinct classes: the most potent ortho compounds describe a parabola, para substituted compounds of intermediate potency lie in a line, while the least potent meta derivatives yield a scatter diagram. The same pattern is found for 2 skin pathogens, Trichophyton rubrum and Epidermophyton floccosum. From non-linear regression analysis 2χ(v) is found to be excellently correlated with observed MIC values of the most potent ortho compounds against both the test organisms. For both the organisms logP is found to be inferior to 2χ(v) in the correlation of MIC values. On the basis of regression equations the MIC ...
Diarylquinolines, synthesis pathways and quantitative structure-activity relationship studies leading to the discovery of TMC207 ...
Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure-Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design
According to our new market research study on Quantitative Structure-Activity Relationship (QSAR) Market Forecast to 2027 - COVID-19 Impact and Global Analysis - by Application and Industry, the market is expected to reach US$ 1,888.5 million in 2027 from US$ 1,388.1 million in 2019; it is estimated to grow at a CAGR of 4.0% from 2020 to 2027. The market growth is mainly attributed to the increasing adoption rate of modeling tools in drug discovery and rising investments for drug discovery. However, low adoption rate of the technique in emerging countries is hindering the quantitative structure-activity relationship market growth.. Based on application, the quantitative structure-activity relationship market is segmented into drug discovery, molecular modeling, chemical screening, regulatory and decision-making, and other applications. In 2019, the drug discovery segment accounted for the largest share, and it is further expected to register the highest CAGR in the market during the forecast ...
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) based on three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were conducted on a series (39 molecules) of peptidyl vinyl sulfone derivatives as potential Plasmodium Falciparum
Method for developing a quantitative structure activity relationship that includes obtaining a training set of chemical compounds with molecular descriptors consisting of a number of multidimensional vectors with an activity class for each of the vectors; partitioning the multidimensional vectors into groups having interdependence; transforming the descriptors such that the interdependence of the groups is lessened; estimating a probability distribution of the descriptors by assuming that a probability distribution of a product of each of the groups is approximately equal to the probability distribution of the molecular descriptors; performing the partitioning, transforming and estimating steps for each of the activity classes; and, developing a probability distribution for the activity classes.
Predictive hologram quantitative structure activity relationship (HQSAR) models were developed for a series of arylsulfonamide compounds acting as specific 5-HT6 antagonists. A training set containing 48 compounds served to establish the model. The best HQSAR model was generated using atoms, bond, and connectivity as
Because only the unbound fraction of αKG is available to interact with the OAT ligand-binding surface, we initially set out to determine the unbound concentration of αKG in human plasma. In our analysis, plasma protein binding of αKG was undetectable, whereas plasma protein binding of an investigational drug (ABC123) was high, suggesting that the observed lack of αKG binding was most likely not due to experimental error. Because human plasma contains endogenous αKG, we cannot rule out the possibility that [14C]αKG binding was minimal due to saturation of protein binding by endogenous αKG. Thus, we examined plasma protein binding of αKG using a protein-binding predictor in the Simcyp Simulator version 12 (Simcyp Limited, Sheffield, UK). The quantitative structure activity relationship model in Simcyp predicted an unbound fraction of 56% for αKG. An independent investigation of the quantitative structure-activity relationship model performance for a variety of organic anions suggests that ...
Development of anticancer drugs targeting Aurora B, an important member of the serine/threonine kinases family, has been extensively focused on in recent years. In this work, by applying an integrated computational method, including comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), homology modeling and molecular docking, we investigated the structural determinants of Aurora B inhibitors based on three different series of derivatives of 108 molecules. The resultant optimum 3D-QSAR models exhibited (q(2) = 0.605, r(pred)(2) = 0.826), (q(2) = 0.52, r(pred)(2) = 0.798) and (q(2) = 0.582, r(pred)(2) = 0.971) for MK-0457, GSK1070916 and SNS-314 classes, respectively, and the 3D contour maps generated from these models were analyzed individually. The contour map analysis for the MK-0457 model revealed the relative importance of steric and electrostatic effects for Aurora B inhibition, whereas, the electronegative groups with hydrogen bond ...
Structure-Property Relationship Discotic Liquid Crystals. CHM3T1 Lecture-3. M. Manickam School of Chemistry The University of Birmingham [email protected] Outline of Lecture. Introduction Structure-Property Relationship of Discotic LCs Synthesis of Discotic LCs Final comments. Slideshow 6642390 by rogan-reid
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed on a series of substituted 1,4-dihydroindeno[1,2-c]pyrazoles inhibitors, using molecular docking and comparative molecular field analysis (CoMFA). The docking results from GOLD 3.0.1 provide a reliable conformational alignment scheme for the 3D-QSAR model. Based on the docking conformations and alignments, highly predictive CoMFA model was built with cross-validated q 2 value of 0.534 and non-cross-validated partial least-squares analysis with the optimum components of six showed a conventional r 2 value of 0.911. The predictive ability of this model was validated by the testing set with a conventional r 2 value of 0.812. Based on the docking and CoMFA, we have identified some key features of the 1,4-dihydroindeno[1,2-c]pyrazoles derivatives that are responsible for checkpoint kinase 1 inhibitory activity. The analyses may be used to design more potent 1,4-dihydroindeno[1,2-c]pyrazoles derivatives and ...
Selective inhibition of heme oxygenase is an important strategy in design of potent inhibitors of enzyme for the treatment of neonatal jaundice, cancer and many more. QSAR analysis is employed for a given set of compounds containing imidazole pharmacophore in order to establish a relationship between the biological activity and related descriptors, which provides us an idea to gain a potent inhibitor with lesser side effects. In this paper we present results of 2D and 3D QSAR studies of series of 26 molecules containing imidazole pharmacophore as selective heme oxygenase inhibitor using V Life MDS 3.5 Software. The 2D QSAR studies was performed using Partial Least Square Regression method and the 3D QSAR studies was performed using k- Nearest Neighbor Molecular Field Analysis(kNN- MFA) method. The analysis has produced good predictive and statistically significant QSAR models. 2D QSAR studies produced good statistical model with r2 value 0.8487, cross validated r2 value 0.6553 and prd_r2 value ...
A set of 3 beta-(4-substituted phenyl)-2 beta-heterocyclic tropanes was designed, synthesized, and characterized. We discovered that these compounds can function as bioisosteric replacements for the corresponding WIN 35,065-2 analogs which possess a 2 beta-carbomethoxy group. Several of the compounds showed high affinity and selectivity for the dopamine transporter (DAT)
The Quantitative Structure-Activity Relationship of a series of novel Thiazoline derivatives with anticancer activity has been studied by using the density functional theory by B3LYP/ 6-31G. Descriptors of quantum mechanics of 21 thiazoline derivatives with known activity were obtained. Multiple linear regressions were employed to model the relationships between molecular descriptors and biological activity of molecules using stepwise method. The most model shows not only significant statistical quality, but also predictive ability, with the square of adjusted correlation coefficient (R2=0.945) and standard error (SE=0.586). We find that the anticancer activity expressed that as half maximal inhibitory concentration (IC50), closely relates to the highest occupied molecular orbital, dipole moment, softness, hardness, ionization energy, electron affinity. Accordingly can be offered a quantitative model, and interpret the activity of the compounds relying on the multivariate statistical analysis. This
TY - JOUR. T1 - Glomerular structural-functional relationship models of diabetic nephropathy are robust in type 1 diabetic patients. AU - Mauer, Michael. AU - Caramori, Luiza. AU - Fioretto, Paola. AU - Najafian, Behzad. PY - 2015/6/1. Y1 - 2015/6/1. N2 - Studies of structural-functional relationships have improved understanding of the natural history of diabetic nephropathy (DN). However, in order to consider structural end points for clinical trials, the robustness of the resultant models needs to be verified. This study examined whether structural-functional relationship models derived from a large cohort of type 1 diabetic (T1D) patients with a wide range of renal function are robust. The predictability of models derived from multiple regression analysis and piecewise linear regression analysis was also compared. T1D patients (n = 161) with research renal biopsies were divided into two equal groups matched for albumin excretion rate (AER). Models to explain AER and glomerular filtration rate ...
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The antioxidant potency of 17β-estradiol and related polycyclic phenols has been well established. This property is an important component of the complex events by which these types of agents are capable to protect neurons against the detrimental consequences of oxidative stress. In order to relate their molecular structure and properties with their capacity to inhibit lipid peroxidation, a marker of oxidative stress, quantitative structure-activity relationship (QSAR) studies were conducted. The inhibition of Fe3+-induced lipid peroxidation in rat brain homogenate, measured through an assay detecting thiobarbituric acid reactive substances for about seventy compounds were correlated with various molecular descriptors. We found that lipophilicity (modeled by the logarithm of the n-octanol/water partition coefficient, logP) was the property that influenced most profoundly the potency of these compounds to inhibit lipid peroxidation in the biological medium studied. Additionally, the important
Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens von Romualdo Benigni und Buchbewertungen gibt es auf ReadRate.com. Bücher können hier direkt online erworben werden.
Antitubercular activity of 5-nitrofuran-2-yl Derivatives series were subjected to Quantitative Structure Activity Relationship (QSAR) Analysis with an effort to derive and understand a correlation between the biological activity as response variable and different molecular descriptors as independent variables. QSAR models are built using 40 molecular descriptor dataset. Different statistical regression expressions were got using Partial Least Squares (PLS),Multiple Linear Regression (MLR) and Principal Component Regression (PCR) techniques. The among these technique, Partial Least Square Regression (PLS) technique has shown very promising result as compared to MLR technique A QSAR model was build by a training set of 30 molecules with correlation coefficient ($r^2$) of 0.8484, significant cross validated correlation coefficient ($q^2$) is 0.0939, F test is 48.5187, ($r^2$) for external test set (pred$_r^2$) is -0.5604, coefficient of correlation of predicted data set (pred$_r^2se$) is 0.7252 and ...
Mass spectrometry in structure-property relationships studies: allosteric inhibitors of monoacylglycerol lipase and prodrugs of ...
In this study, the structure-property relationships in thermoplastic polyurethane (TPU) filled with multi-walled carbon nanotubes (MWCNTs) were investigated. Firstly, the contribution of MWCNTs to the melt shear viscosity and the pressure-volume-temperature (pVT) behavior was investigated. Secondly, injection-molded samples and 2 mm diameter filaments of TPU/MWCNT composites were fabricated and their mechanical and electrical properties analyzed. It was found that the melt processability of TPU/MWCNT composites is not affected by the addition of a small amount (1-5 wt.%) of MWCNTs, all composites displaying shear-thinning at high shear rates. The mechanical and electrical properties of the TPU/MWCNT composites were substantially enhanced with the addition of MWCNTs. However, the conductivity values of composites processed by injection molding were two and three orders of magnitude lower than those of composites processed by extrusion, highlighting the role of melt shear viscosity on the ...
In November 2004, the OECD member countries agreed on the principles for validating (quantitative) structure-activity relationship [(Q)SAR] models for their use in regulatory assessment of chemical safety. (Q)SARs are methods for estimating the toxicity and other properties of a chemical from its molecular structure.
TY - JOUR. T1 - Quantitative structure-activity relationships for primary aerobic biodegradation of organic chemicals in pristine surface waters. T2 - starting points for predicting biodegradation under acclimatization. AU - Nolte, Tom M.. AU - Pinto-Gil, Kevin. AU - Hendriks, A. Jan. AU - Ragas, Ad M. J.. AU - Pastor, Manuel. PY - 2018/1. Y1 - 2018/1. KW - ACTIVITY-RELATIONSHIP MODELS. KW - MICROBIAL-DEGRADATION. KW - BIOTRANSFORMATION MODELS. KW - EMERGING CONTAMINANTS. KW - BACTERIAL CONSORTIUM. KW - ENVIRONMENT. KW - FATE. KW - PHARMACEUTICALS. KW - TRANSFORMATION. KW - KINETICS. U2 - 10.1039/c7em00375g. DO - 10.1039/c7em00375g. M3 - Article. VL - 20. SP - 157. EP - 170. JO - Environmental Science - Processes & Impacts. JF - Environmental Science - Processes & Impacts. SN - 2050-7887. IS - 1. ER - ...
abstract = {OpenTox provides an interoperable, standards-based Framework for the support of predictive toxicology data management, algorithms, modelling, validation and reporting. It is relevant to satisfying the chemical safety assessment requirements of the REACH legislation as it supports access to experimental data, (Quantitative) Structure-Activity Relationship models, and toxicological information through an integrating platform that adheres to regulatory requirements and OECD validation principles. Initial research defined the essential components of the Framework including the approach to data access, schema and management, use of controlled vocabularies and ontologies, architecture, web service and communications protocols, and selection and integration of algorithms for predictive modelling. OpenTox provides end-user oriented tools to non-computational specialists, risk assessors, and toxicological experts in addition to Application Programming Interfaces (APIs) for developers of new ...
This paper introduces two generative topographic mapping (GTM) methods that can be used for data visualization, regression analysis, inverse analysis, and the determination of applicability domains (ADs). In GTM-multiple linear regression (GTM-MLR), the prior probability distribution of the descriptors or explanatory variables (X) is calculated with GTM, and the posterior probability distribution of the property/activity or objective variable (y) given X is calculated with MLR; inverse analysis is then performed using the product rule and Bayes theorem. In GTM-regression (GTMR), X and y are combined and GTM is performed to obtain the joint probability distribution of X and y; this leads to the posterior probability distributions of y given X and of X given y, which are used for regression and inverse analysis, respectively. Simulations using linear and nonlinear datasets and quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) datasets ...
Title: Medicinal Chemistry and Bioinformatics - Current Trends in Drugs Discovery with Networks Topological Indices. VOLUME: 7 ISSUE: 10. Author(s):Humberto Gonzalez-Diaz, Santiago Vilar, Lourdes Santana and Eugenio Uriarte. Affiliation:Department of Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela,15782, Spain.. Keywords:QSAR, topological indices, topographic indices, Markov model, chirality, quantitative-structure-binding-relationships, DNA sequences representation, protein interaction networks, proteomic maps. Abstract: The numerical encoding of chemical structure with Topological Indices (TIs) is currently growing in importance in Medicinal Chemistry and Bioinformatics. This approach allows the rapid collection, annotation, retrieval, comparison and mining of chemical structures within large databases. TIs can subsequently be used to seek quantitative structure-activity relationships (QSAR), which are models connecting chemical structure with biological activity. ...
Chemoinformatics (Computer-aided drug design; Concepts, methods, and tools for drug discovery; Virtual screening of chemical libraries; ADMET - absorption, distribution, metabolism, excretion, and toxicity; QSAR - quantitative structure-activity relationships; Protein-ligand docking and scoring functions; Chemical similarity and diversity; Chemogenomics in drug discovery; QSPR - quantitative structure-property relationships; Theoretical models in chemical reactivity; Mathematical chemistry and chemical graphs; In silico environmental toxicology; Computer-assisted chemical engineering; Combinatorial chemistry; Graph theory in chemistry; Prediction of drug toxicity; Property prediction; Molecular mechanics and quantum chemical calculations; Modeling and measurements of solid-liquid and vapor-liquid equilibria; Blood-brain barrier penetration; Comparison of the similarity(diversity of chemo-data libraries; Chemoinformatics applications) ...
TY - JOUR. T1 - 3D-QSAR of Angiotensin-Converting Enzyme and Thermolysin Inhibitors. T2 - A Comparison of CoMFA Models Based on Deduced and Experimentally Determined Active Site Geometries. AU - DePriest, Scott A.. AU - Mayer, Dorica. AU - Naylor, Christopher B.. AU - Marshall, Garland R.. AU - Mayer, Dorica. AU - Naylor, Christopher B.. PY - 1993/6/1. Y1 - 1993/6/1. N2 - The ability of comparative molecular field analysis (CoMFA), a three-dimensional, quantitative structure-activity relationship (3-D QSAR) paradigm, to predict the activity of inhibitors of angiotensin-converting enzyme (ACE) and thermolysin was examined. Correlations derived from computationally and experimentally determined alignment rules were compared. The correlations derived for the ACE series using alignment rules determined from a systematic conformational search (Mayer, D.; Naylor, C. B.; Motoc, I.; Marshall, G. R. J. Comput.-Aided Molec. Des. 1987, 1, 3-16) were comparable to those derived for the thermolysin ...
To develop a predictive instrument for the assessment of environmental risks of chemical substances based on their structure-activity relationships
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SINGH, Rajesh K.; KHAN, Mohd. A. e SINGH, Pashupati P.. Rating of sweetness by molar refractivity and ionization potential: QSAR study of sucrose and guanidine derivatives. S.Afr.j.chem. (Online) [online]. 2014, vol.67. ISSN 1996-840X.. A quantitative structure activity relationship study of 31 sucrose derivatives and 30 guanidine derivatives has been undertaken. Their sweetness values, relative to sucrose (RS), have been taken from literature. The study has been made with the help of CAChe Pro software by using eight descriptors, viz. electron affinity, ionization potential, electrophilicity index, total energy, heat of formation, steric energy, molar refractivity and solvent accessible surface area. Multi-linear regression (MLR) analysis has been performed with different combinations of descriptors and the quality of regression has been adjudged by the correlation coefficient, cross-validation coefficient and other statistical parameters like the standard error, standard error of the estimate, ...
SINGH, Rajesh K.; KHAN, Mohd. A. and SINGH, Pashupati P.. Rating of sweetness by molar refractivity and ionization potential: QSAR study of sucrose and guanidine derivatives. S.Afr.j.chem. (Online) [online]. 2014, vol.67. ISSN 1996-840X.. A quantitative structure activity relationship study of 31 sucrose derivatives and 30 guanidine derivatives has been undertaken. Their sweetness values, relative to sucrose (RS), have been taken from literature. The study has been made with the help of CAChe Pro software by using eight descriptors, viz. electron affinity, ionization potential, electrophilicity index, total energy, heat of formation, steric energy, molar refractivity and solvent accessible surface area. Multi-linear regression (MLR) analysis has been performed with different combinations of descriptors and the quality of regression has been adjudged by the correlation coefficient, cross-validation coefficient and other statistical parameters like the standard error, standard error of the ...
Conjunctiva occupies most of the ocular surface area, and conjunctival permeability affects ocular and systemic drug absorption of topical ocular medications. Therefore, the aim of this study was to obtain a computational in silico model for structure-based prediction of conjunctival drug permeability. This was done by employing cassette dosing and quantitative structure-property relationship (QSPR) approach. Permeability studies were performed ex vivo across fresh porcine conjunctiva and simultaneous dosing of a cassette mixture composed of 32 clinically relevant drug molecules with wide chemical space. The apparent permeability values were obtained using drug concentrations that were quantified with liquid chromatography tandem-mass spectrometry. The experimental data were utilized for building a QSPR model for conjunctival permeability predictions. The conjunctival permeability values presented a 17-fold range (0.63-10.74 × 10−6 cm/s). The final QSPR had a Q2 value of 0.62 and predicted ...
Quantitative structure-property relationship (QSPR) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (SMF) method. The adsorption capacity of activated carbon (gr/100grC) for 150 aliphatic alcohols onto activated carbon (AC) is studied under equilibrium conditions. Forward and backwards stepwise regression variable selection and multilinear regression (MLR) are combined to describe the effect of molecular structure on the adsorption capacity of activated carbon according to the QSPR method. To quantitatively relate adsorption capacity (Qe) with the molecular structure MLR analysis is performed on the set of 15 substructural molecular fragments (SMF) provided by the software ISIDA. The five fragments selected by variable subset selection, all belonging to the subfragments, adequately represent the structural factors influencing the affinity of alcohols to AC in the adsorption process. Finally, a QSPR model is selected based
Kipka, U. and Di Toro, D. M. (2011), A linear solvation energy relationship model of organic chemical partitioning to particulate organic carbon in soils and sediments. Environmental Toxicology and Chemistry, 30: 2013-2022. doi: 10.1002/etc.611 ...
This paper discusses the asymptotic covariance and outlier detection procedure in a linear functional relationship model for an extended circular model proposed by Caires and Wyatt. We derive the asymptotic covariance matrix of the model via the Fisher information and use the results to detect influential observations in the model. Consequently, an influential observation detection procedure is developed based on the COVRATIO statistic which has been widely used for similar purposes in ordinary linear regression models. We show via simulation that the above procedure performs well in detecting influential observations. As an illustration, the procedure is applied to the real data of the wind direction measured by two different instruments.. ...
Advanced Chemistry Development, Inc., (ACD/Labs) specializes in software for small molecule chemistry R&D. ACD/Labs provides enterprise solutions for analytical data handling and knowledge management; molecular property modelling and property-based design. The company is headquartered in Toronto, Ontario, Canada with direct sales offices in the UK, Germany, France, China, and India. The distribution channel extends throughout Europe to Australia, S. America, and Africa. ACD/Labs was founded in 1994 as a private company. The intention was to monetize the experience of an international team of scientists specializing in quantitative structure-property relationships, such as NMR spectra and various physic-chemical properties, such as pKa, logP, logD, boiling point, vapor pressure. Early on the development focused on predictors, chemical drawing and chemical naming. But by 1997 the scope expanded to also include chromatography, processing of optical and mass spectra and databasing. Pharma Algorithms ...
Introduction. A Quantitative Structure Activity Relationship (QSAR) model was used to predict the Ready Biodegradability of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability. Methods. The purpose of the in silico study was to predict the Ready Biodegradability of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This prediction was performed using the following QSAR models: · EPI Suite - BIOWIN · Battery of Leadscope, SciQSAR and CASE Ultra models integrated into the Danish QSAR Database Results. Based on multiple QSAR models applied, Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as non-readily biodegradable. The final Ready Biodegradability was ...
A quantitative structure-activity relationship study on 6-aryl-pyrazolo (3,4-b) pyridines was performed to gain structural insight into the binding mode of the molecules to the glycogen synthase kinase -3α, an enzyme phosphorylate and inhibit Glycogen Synthase (GS) which is the rate limiting enzyme in the glycogen biosynthesis. The molecular modeling studies were performed using CS Chem. Office 2001 molecular modeling software version 6.0. Allinger`s MM2 force field by fixing Root Mean Square Gradient (RMS) to 0.1 Kcal mol-1 and semiemperical AM1 Hamiltonian method (MOPAC module) were used to minimize the energy and calculate descriptors. The thermodynamic and steric features of 6-aryl-pyrazolo (3,4-b) pyridines are highly correlated with GSK-3α inhibitory activity. The results of the study suggests that introduction of bulky groups at C-5 position of the pyrazolopyridine ring will increase the GSK-3α inhibitory potency as it may involve in hydrophobic interaction with the ATP binding site of ...
Quantitative structure-activity relationships (QSARs) for prediction of the reaction rate constants of phenols and phenolates with three photochemically produced oxidants, singlet oxygen, carbonate radical, and triplet excited state sensitizers/organic matter, are developed. The predictive variable is the on Editors Choice: Aquatic Photochemistry QSARs and computational chemistry methods in environmental chemical sciences
Introduction: The prediction of plasma protein binding (ppb) is of paramount importance in the pharmacokinetics characterization of drugs, as it causes significant changes in volume of distribution, clearance and drug half life. This study utilized Quantitative Structure - Activity Relationships (QSAR) for the prediction of plasma protein binding. Methods: Protein binding values for 794 compounds were collated from literature. The data was partitioned into a training set of 662 compounds and an external validation set of 132 compounds. Physicochemical and molecular descriptors were calculated for each compound using ACD labs/logD, MOE (Chemical Computing Group) and Symyx QSAR software packages. Several data mining tools were employed for the construction of models. These included stepwise regression analysis, Classification and Regression Trees (CART), Boosted trees and Random Forest. Results: Several predictive models were identified; however, one model in particular produced significantly superior
Quality QSAR: A combination of docking calculations and a statistical approach toward Abl inhibitors resulted in a 3D QSAR model, the analysis of which led to the identification of ligand portions important for affinity. New compounds designed on the basis of the model were found to have very good affinity for the target, providing further validation of the model itself.The X-ray crystallographic coordinates of the Abl tyrosine kinase domain in its active, inactive, and Src-like inactive conformations were used as targets to simulate the binding mode of a large series of pyrazolo[3,4-d]pyrimidines (known Abl inhibitors) by means of GOLD software. Receptor-based alignments provided by molecular docking calculations were submitted to a GRID-GOLPE protocol to generate 3D QSAR models. Analysis of the results showed that the models based on the inactive and Src-like inactive conformations had very poor statistical parameters, whereas the sole model based on the active conformation of Abl was ...
The structure-activity relationship studies that have been reported for cannabinoids suggest that 1) the conformation of the C-ring at the C9 position, 2) the A-ring phenolic hydroxyl, and 3) the hydrophobic side chain are important determinants for the production of analgesia, as well as other cannabinoid effects. However, either these previous structure-activity studies described for cannabinoid compounds have not been quantitative in nature or the prediction of the activity of known and unknown compounds based on molecular structure has not been tested in a comprehensive manner. In this study we describe a three-dimensional molecular modeling program using comparative molecular field analysis to derive quantitative structure-activity relationships fitting pharmacological potencies and binding affinities of cannabinoids. The analysis has proven to accurately fit the pharmacological activity of cannabinoid analogs, with cross-validated r2 values of greater than 0.3 and final analysis r2 values ...
Two sparse Bayesian methods were used to derive predictive models of solubility of organic dyes and polycyclic aromatic compounds in supercritical carbon dioxide (scCO(2)), over a wide range of temperatures (285.9-423.2K) and pressures (60-1400 bar): a multiple linear regression employing an expectation maximization algorithm and a sparse prior (MLREM) method and a non-linear Bayesian Regularized Artificial Neural Network with a Laplacian Prior (BRANNLP). A randomly selected test set was used to estimate the predictive ability of the models. The MLREM method resulted in a model of similar predictivity to the less sparse MLR method, while the non-linear BRANNLP method created models of substantially better predictivity than either the MLREM or MLR based models. The BRANNLP method simultaneously generated context-relevant subsets of descriptors and a robust, non-linear quantitative structure-property relationship (QSPR) model for the compound solubility in scCO(2). The differences between linear ...
Abstract: A quantitative structure-property relationship (QSPR) study on the solubility of 84 organic compounds in 4 different ionic liquids was done based on VolSurf parameters using the partial least square (PLS) statistical method and good results were obtained. The training set model predicts the solubilities of the test set well. An analysis of the VolSurf descriptors show that large volume hydrophilic regions are beneficial for solubility, and the interaction energy is about -0.84 kJ·mol-1 between the organic compounds and the ionic liquids. A certain degree of hydrophobicity is also favorable for solubility. When the ionic liquids have a small hydrophobic substituent, an asymmetric partial hydrophobic region in the organic compound is advantageous for solubility. If the ionic liquid has a large hydrophobic substituent, a large hydrophobic region in the organic compound benefits the solubility. Multiple linear regression (MLR) analysis shows that hydrophilic parameterW1 is the most ...
In this work, the relatively thermal conductivity of metal oxide-based ethylene glycol nanofluids is being predicted by using quantitative structure-
Title:Synthesis, 2D-QSAR Studies and Biological Evaluation of Quinazoline Derivatives as Potent Anti-Trypanosoma cruzi Agents. VOLUME: 15 ISSUE: 3. Author(s):Mariela Bollini, Ana M. Bruno*, María E. Niño, Juan J. Casal, Leandro D. Sasiambarrena, Damián A.G. Valdez, Leandro Battini, Vanesa R. Puente and María E. Lombardo. Affiliation:Laboratorio de Quimica Medicinal, Centro de Investigaciones en Bionanociencias (CIBION)- CONICET, Godoy Cruz 2390, C1425FQD, Ciudad Autonoma de Buenos Aires, Universidad de Buenos Aires, Facultad de Farmacia y Bioquimica, Departamento de Quimica Organica, Junin 956, C1113AAD, Ciudad Autonoma de Buenos Aires, Universidad de Buenos Aires, Facultad de Farmacia y Bioquimica, Departamento de Quimica Organica, Junin 956, C1113AAD, Ciudad Autonoma de Buenos Aires, Laboratorio de Quimica Medicinal, Centro de Investigaciones en Bionanociencias (CIBION)- CONICET, Godoy Cruz 2390, C1425FQD, Ciudad Autonoma de Buenos Aires, Universidad de Buenos Aires, Facultad de Farmacia y ...
Substance is a hydrocarbon UVCB. Test results for biodegradation in water are used for classification. For the purpose of risk assessment, this endpoint is characterized using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks. The environmental risk of this substance is assessed using the PETRORISK model (see Product Library in PETRORISK spreadsheet attached to IUCLID Section 13). Kerosines are readily to inherently biodegradable. In the supporting OECD 301 study, naphtha solvents were readily biodegraded in 28 days but not within the 10 day window. The mean of three samples was 61% theoretical biological oxygen demand on Day 28 (Shell, 1997). In a valid OECD 301F supporting study Kerosine Mid-Blend was not considered readily biodegradable in 28 days, with less than 60% degradation on day 28 (58.6%). However, according to EPA guidance for biodegradability, it is considered inherently biodegradable since significant ...
Substance is a hydrocarbon UVCB. Test results for biodegradation in water are used for classification. For the purpose of risk assessment, this endpoint is characterized using quantitative structure property relationships for representative hydrocarbon structures that comprise the hydrocarbon blocks. The environmental risk of this substance is assessed using the PETRORISK model (see Product Library in PETRORISK spreadsheet attached to IUCLID Section 13). Kerosines are readily to inherently biodegradable. In the supporting OECD 301 study, naphtha solvents were readily biodegraded in 28 days but not within the 10 day window. The mean of three samples was 61% theoretical biological oxygen demand on Day 28 (Shell, 1997). In a valid OECD 301F supporting study Kerosine Mid-Blend was not considered readily biodegradable in 28 days, with less than 60% degradation on day 28 (58.6%). However, according to EPA guidance for biodegradability, it is considered inherently biodegradable since significant ...
A study of 40 chlorpropamide derivatives, QSAR (Quantitative Structure Activity Relationship) and molecular docking approaches were applied to explore the structural requisites of chlorpropamide derivatives for CYTOCHROME P450 2C9 inhibitory activity. A set of forty chlorpropamide, was modeled, within the hypermolecule strategy; the predicted activity was LD50 and prediction was done on similarity clusters with the leaders chosen as the best docked ligands on the CYTOCHROME P450 2C9.. [PDF] , ...
The effects of seven macrocyclic compounds comprising four phthalocyanines (Pcs) namely 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine (Pc1), 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine (Pc2), 2,9,16,23-tetratert- butyl-29H,31H-phthalocyanine (Pc3) and 29H,31H-phthalocyanine (Pc4), and three naphthalocyanines namely 5,9,14,18,23,27,32,36-octabutoxy-2,3-naphthalocyanine (nPc1), 2,11,20,29-tetra-tert-butyl-2,3-naphthalocyanine (nPc2) and 2,3-naphthalocyanine (nP3) were investigated on the corrosion of aluminium (Al) in 1 M HCl using a gravimetric method, potentiodynamic polarization technique, quantum chemical calculations and quantitative structure activity relationship (QSAR). Synergistic effects of KI on the corrosion inhibition OPEN ACCESS properties of the compounds were also investigated. All the studied compounds showed appreciable inhibition efficiencies, which decrease with increasing temperature from 30 °C to 70 °C. At each concentration of the inhibitor, ...
Abstract: Histone deacetylase (HDAC) greatly affects the chromatin topology and gene expression, and HDAC can be a new strategy in human cancer or tumour therapy. Hydroxamic acid compounds are component of most of the HDAC inhibitors. Studies on quantitative structure-activity relationship (QSAR) with CoMFA for the bioactivities of a series of sulfonamide hydroxamic acid HDAC inhibitors were carried out successfully, and a good cross-validated correlation (q2=0.704) was obtained .The non-cross-validated partial least squares (PLS) model was also well built and analyzed by the prediction of the active data CoMFA steric, and electrostatic contours. The results show that steric field (0.697) plays a more important role in increasing bioactivity than that of electrostatic field (0.303), and the R5 position prefers a larger group, but the R1 position prefers a smaller group. Key words: 3D-QSAR, CoMFA, Histone deacetylase, Sulfonamide hydroxamic acid, Autodock ...
Predictive Quantitative Structure Toxicity Relationship Study on Avian Toxicity of Some Diverse Agrochemical Pesticides by Monte Carlo Method: QSTR on Pesticides: 10.4018/IJQSPR.2017010102: Application of pesticides may have serious adverse consequences in environment. Birds are one of the most important non-target species that are harmed by
TY - JOUR. T1 - Pharmacophore based three dimensional structure activity relationship studies on a novel series of pyrimidine-7-ones as selective inhibitors of cdk4. AU - Pai, Aravinda. AU - Jayashree, B. S.. AU - Jeyaprakash, R. S.. AU - Kini, Suvarna G.. AU - Lobo, Richard. PY - 2017/1/1. Y1 - 2017/1/1. N2 - Drug discovery based on the pharmacophore searching is used in the leading modification and searching programmes. In this context, it was thought appropriate to extensively perform pharmacophoric searching in our laboratory for identifying an ideal scaffold for designing an anticancer candidate that eventually could emerge out to become a CDK inhibitor. Four feature pharmacophores consisting of a dual hydrogen bond acceptor site, a hydrogen bond donor site and a positive ionic group as characteristic pharmacophoric features were developed for a novel series of pyrimidin-7-ones for the selective inhibition of CDK4. The hypothesis AADP20 resulted in a statistically reliable 3D QSAR model ...
eng] Three-dimensional ligand-based virtual screening methods have been used for many years in drug discovery, with a variable success depending on different factors, such as the complexity of the target system or the suitability of the molecular descriptors. New approaches are still necessary to cover the broad spectrum of relationships that a drug-like molecule may establish with the organism. In spite of the complexity of processes that modulate the activity of a drug, most tools are primarily focused on the use of shape or electrostatic descriptors. In contrast, since the importance of lipophilicity in pharmacodynamics and pharmacokinetics process, an exact representation of the 3D pattern of hydrophobic/hydrophilic regions can be a valuable guideline to enhance the molecular similarity studies. In this scenario, PharmScreen was conceived as a tool to exploit lipophilic 3D similarity. Exploiting the MST contributions to octanol/water partition coefficients, the capacity to perform correct ...
Interpretive Summary: Technical Abstract: Quantum chemical methods are potent tools to provide information on the chemical structure and electronic properties of organic molecules. Modern computational chemistry methods have provided a great deal of insight into the binding of estrogenic compounds to estrogenic receptors (ER), an important class of nuclear receptors. Additionally, quantum chemical methods are used to develop descriptors for Quantitative structure-activity relationship (QSAR) screening of potential drug and food additives. In this review, we present a survey of applications for quantum mechanical methods to understand estrogens and their interactions with biomolecules and binding materials. ...
Azoles are the main antifungal agents currently used in systemic therapy and local mycoses. The class of azole derivatives has been studied using fingerprint descriptors based on electronegativity of the occupied molecular orbitals (OMO) and unoccupied molecular orbitals (UMO). The Hansch equations that correlates partition coefficient with chemical structure allows us to identify the nature of the atoms involved in ligand (drug) - receptor interactions, as well as the nature of those interactions. The results indicate that in the most reactive molecular states, such as states HOMO and LUMO, the oxygen atoms are actually involved in the interaction of the ligand - receptor by the transfer of electrons from the biological receptor to the oxygen atoms.
The lead optimization (LO) stage of drug discovery involves the synthesis of hundreds of lead compound analogs, with the aim to improve multiple properties in parallel. Among these are selectivity against related targets, enhanced metabolic stability, permeability, solubility, reduced side effects, efflux, and plasma protein binding. Thus, LO is a multi-objective optimization problem in which chemists try to identify structure-property relationships that will allow to tune the chemical and biophysical properties of the lead compound. Ligand binding affinity for the primary protein target is central to all LO efforts as it impacts drug efficacy, and thus its dose and selectivity margins versus off-target effects. Computationally-driven guidance to LO requires precision and accuracy, and the predictive power of empirical scoring functions alone is rarely enough at this stage of drug discovery.1-4 For this data-scarce yet multiparameter problem it remains to be seen if data-driven methods are able ...
The graduate dean invites all graduate faculty to attend the final oral examinations for the doctoral candidates scheduled as follows:. David Arbour, Ph.D., Computer Science. Thursday, Feb. 16, 10 a.m., 140 Computer Science Building. Dissertation: Robust Measures of Causal Dependence in Relational Domains. David Jensen, chr.. Shengsheng Xu, Ph.D., Chemistry. Thursday, Feb. 16, 10 a.m., N410 Life Sciences Laboratories. Dissertation: Analytical Methods to Support Design and Optimization of Protein Drug Conjugate: Focusing on Haptoglobin-Hemoglobin Complex as a Drug Carrier. Igor Kaltashov, chr.. Minchao Zhang, Ph.D., Polymer Science and Engineering. Thursday, Feb. 16, 3 p.m., A110/A111 Conte Polymer Science Building. Dissertation: Structure-Property Relationships of Hierarchical Polymer Materials. Thomas McCarthy and Alfred J. Crosby, co-chrs.. Marie Louis, Ph.D., Civil Engineering. Friday, Feb. 17, 10 a.m., 234 Marston Hall. Dissertation: Multi-Criteria Decision Making When Planning ...
Roseanna N. Zia is an Assistant Professor of Chemical Engineering at Stanford University. She received her Ph.D. from the California Institute of Technology in Mechanical Engineering in 2011 with Professor John F. Brady, for development of theory in colloidal hydrodynamics and microrheology. Zia subsequently conducted post-doctoral study of colloidal gels at Princeton University, in collaboration with Professor William B. Russel. Zia began her faculty career at Cornell in January 2013, then subsequently moved her research group to Stanford University in 2017.. Dr. Zias research includes developing micro-continuum theory for structure-property relationships of flowing suspensions, elucidating the mechanistic origins of the colloidal glass transition, and microscopic modeling of reversibly bonded colloidal gels, which resulted in discovery that gel aging is actually ongoing but very slow phase separation and the finding that mechanical yield of colloidal gels is actually a non-equilibrium phase ...
Discusses structure-property relationships of macromolecules in foods. Reviews the identification of gelation and aggregation in food systems. Addresses the interactions of biopolymers in emulsion systems. Covers the uses of chemical and enzymatic modifications of food proteins. Examines macromolecular interactions in film formation.
The TMS Magnesium Committee has been actively involved in presenting cutting-edge research and development and the latest trends related to magnesium and its alloys to industry and academia. Topics including magnesium alloy development, applications, mechanism of deformation and corrosion, thermomechanical processing, modeling, and so on have been captured year after year through the Magnesium Technology symposium and conference proceedings at TMS and through special issues in JOM. Every year, based on the unanimous endorsement from the industry and academia, a topic is selected to address the latest developments within this subject in JOM. In continuation with last years topic on advances and achievements in in-situ analysis of corrosions and structure-property relationship in Mg alloys,1 this years topic focuses on the corrosion of magnesium in multimaterial systems. Magnesium, the lightest of all the structural materials, has garnered a lot of interest in the transportation, electronics ...
Discusses the fundamental aspects of structure-property relationships in superabsorbent polymers, including network modeling and compressibility of ionic gels. Describes methods of preparation and specification of superabsorbents. Presents novel methods of preparation resulting in absorbent polymers with advanced properties. Examines emerging applications of superabsorbent polymers in the construction, agriculture, food, leisure, and communications industries.
A Brief History of Polymeric Cryogels Vladmir I. Lozinsky Basic Principles of Cryotropic Gelation Vladimir I. Lozinsky, Oguz Okay Synthesis, Structure-Property Relationships of Cryogels Oguz Okay, Vla
Yu, J., Wei, W., Masic, A., Waite, J. H. Israelachvili, J. N. (2013). Adhesion of mussel foot protein-3 to TiO2 surfaces: the effect of pH. Biomacromolecules DOI: 10.1021/bm301908y Wei, W., Yu, J., Broomell, C.C., Israelachvili, J.N., Waite, J.H. (2013). Hydrophobic enhancement of Dopa mediated adhesion in a mussel foot protein. J. Am. Chem. Soc, 135, 377-383. Miserez, A., Li, Y., Cagnon, J., Weaver, J. C., and Waite, J. H. (2012) Four stranded coiled-coil elastic protein in the byssus of the giant clam Tridacna maxima. Biomacromolecules 13, 332-341. Waite, J. H., and Broomell, C.C. (2012). Changing environments and structure-property relationships in marine biomaterials. J. Experimental Biology 215, 873-883. Hwang, D. S., Harrington, M. J., Lu, Q. Masic, A., Zeng, H., and Waite, J. H. (2012). Mussel foot protein-1 mcfp-1 interaction with titania surfaces. J. Mater. Chem. 22, 15530-15533. Danner, E. W., Kan, Y., Hammer, M. U, Israelachvili, J. N., and Waite, J. H. (2012). Adhesion of mussel ...
Licorice (Liquorice) in the scientific news again! Tumor specificity of various flavanoids of liquorice were studies by Ohno et al. Ten licorice flavonoids were subjected to quantitative structure-activity relationship (QASR) analysis with cytotoxicity assay with four human oral carcinoma and three normal cell lines. Results suggest that the flavanoids Licurazid and Isoliquiritigenin had the highest…
We recently generalized the formerly alignment-dependent multivariate image analysis applied to quantitative structure-activity relationships (MIA-QSAR) method through the application of the discr ...
Ranitidine was first prepared as AH19065 by John Bradshaw in the summer of 1977 in the Ware research laboratories of Allen & Hanburys, part of the Glaxo organization.[36][37] Its development was a response to the first in class histamine H2 receptor antagonist, cimetidine, developed by Sir James Black at Smith, Kline and French, and launched in the United Kingdom as Tagamet in November 1976. Both companies would eventually become merged as GlaxoSmithKline following a sequence of mergers and acquisitions starting with the integration of Allen & Hanburys Ltd and Glaxo to form Glaxo Group Research in 1979, and ultimately with the merger of Glaxo Wellcome and SmithKline Beecham in 2000. Ranitidine was the result of a rational drug-design process using what was by then a fairly refined model of the histamine H2 receptor and quantitative structure-activity relationships. Glaxo refined the model further by replacing the imidazole ring of cimetidine with a furan ring with a nitrogen-containing ...
Ranitidine was first prepared as AH19065 by John Bradshaw in the summer of 1977 in the Ware research laboratories of Allen & Hanburys, part of the Glaxo organization.[37][38] Its development was a response to the first in class histamine H2 receptor antagonist, cimetidine, developed by Sir James Black at Smith, Kline and French, and launched in the United Kingdom as Tagamet in November 1976. Both companies would eventually become merged as GlaxoSmithKline following a sequence of mergers and acquisitions starting with the integration of Allen & Hanburys Ltd and Glaxo to form Glaxo Group Research in 1979, and ultimately with the merger of Glaxo Wellcome and SmithKline Beecham in 2000. Ranitidine was the result of a rational drug-design process using what was by then a fairly refined model of the histamine H2 receptor and quantitative structure-activity relationships. Glaxo refined the model further by replacing the imidazole ring of cimetidine with a furan ring with a nitrogen-containing ...
This paper describes experimentally verifiable computational chemistry results of the environmentally benign caffeic acid (CA) antioxidant. Computations at density functional level (DFT) and its time dependent (TD) extension are carried out to explain results obtained experimentally in our laboratories. Emphases are on acidity constants, photodegradation, fluorescence quenching by metal ligation, and UV-Vis absorption characteristics of CA. Additionally, quantitative structure activity indices and composite maps that visualizing nucleophilicity, electrophilicity, and potential energy surface (PES map) are computed and discussed.
TY - JOUR. T1 - Structure activity relationships of secondary amines in iminium ion catalysis. AU - Gibbs, Timothy J. K.. AU - Elliott, Richard L.. AU - Evans, Gareth. AU - Jones, Ian L.. AU - Platts, Jamie A.. AU - Tomkinson, Nicholas C. O.. N1 - CAPLUS AN 2007:884598(Conference; Meeting Abstract; Computer Optical Disk). PY - 2007/8/19. Y1 - 2007/8/19. N2 - Recent reports have shown that the use of cyclic five membered nitrogen contg. heterocycles are effective catalysts for the asym. iminium ion catalyzed Diels-Alder, 1;3+23; and 1;4+33;-cycloaddns., as well asym. Michael addns. with a range of nucleophiles. We have become interested in developing new catalyst architectures to accelerate this class of transformation to provide more efficient systems than those reported while gaining a intimate understanding of the reaction mechanism. It has been proposed that the rate detg. step of the catalytic cycle is iminium ion formation. Based upon the concept of introducing a heteroatom α- to the ...
LMC was established in 1984, in Burgas, Bulgaria, as a Laboratory for Structure Activity (property) Modeling. The major impact of LMC in Structure-Activity and Structure-Property modeling could be summarized as follows: Building IT for structure complexity evaluation (conformer flexibility and metabolic transformations), Assessing molecular reactivity and interaction mechanisms, Building probabilistic QSAR models, Evaluating model applicability domains, Selecting chemicals for strategic testing and 3D databasing ...
This course will explore the structure property relationships and phenomena in ceramic materials used in electronic, dielectric, ferroelectric, magnetic, and electrochemical applications. In particular we will discover how to functionalize a component for a particular application - a capacitor, a thermistor, actuator, or a fuel cell. Such a discovery process demands an in- depth understanding of the roles and interrelationships between the crystal structure, defect chemistry, microstructure, and texture in such materials. Statistical thermodynamics, quantum mechanics, and solid mechanics principles will be used as and when necessary in the course. The course is intended to fit in the space and act as a bridge between solid state theory where the emphasis is largely on theory and a ceramic materials course where the emphasis is largely on processing ...
Nitrocellulose has unique properties that make it desirable as a gun propellant. Most of these desirable properties center on the structural integrity of the modified polymer and is, in part, inherited from the hydrogen bonded structure of the base polymer-cellulose. The structure/property relationships wherein degree of nitration and molecular weight ranges were the controlled variables have been reported. In addition to the hydrogen bonding having an effect on physical structure, residual cellulosic hydroxyl groups act as an hydration locus which lowers the thermal and mechanical sensitivity of the material. The production of nitrocellulose, as with most explosives and propellants, is an energy intensive process since the components of the mixed acid nitration mixtures are the products of either high pressure technology (ammonia production) or require special materials for synthesis and storage. Keywords: Beta-nitropropionic acid, Enzymes, Nitration semisynthetic enzymes, Cellulose derivatives,
The emphasis in research area 4 lies on liquid electrolytes based on either aqueous or non-aqueous salt solutions. Liquid electrolytes are typical examples of multi-component electrolyte systems requiring a holistic research approach, because they usually consist of an optimized solvent mixture with dissolved binary salts and possibly further electrolyte additives. Hence, this research area comprises of tailored design and development of high-yield synthesis of novel electrolyte components and close coupling of chemical design with theoretical calculations and simulations. Also the understanding of structure/property relationships and correlation to electrochemical data and the impact of chemical design on the relevant properties of electrolyte components are of high interest. Therefore, electrochemical analysis and physico-chemical investigation of new electrolyte candidates as well as comparative screening of electrochemical properties of novel electrolyte components are implemented ...
A multivariate PLS-QSAR study with a data set of 31 cinnamoyl pyrrolidine derivatives described as type 2 matrix metalloproteinases (MMP-2) inhibitors is presented in this paper. The variable selection was performed with the Ordered Predictors Select
Designing Multi-Target Drugs. Content material: Preface; Forewords; easy medicines dont medication complicated illnesses - the necessity for multi-targeted medications; medical desire and cause for Multi-Target medications in Psychiatry; Drug molecules and biology: community and structures elements; Chemoinformatic techniques to focus on identity; In vitro Panel Screening - organic Fingerprinting; Phenotypic and in vivo Screening; Lead Discovery and Drug Repurposing; Target/s id techniques - experimental organic ways; ancient ideas for lead iteration; In silico Lead new release techniques in Multi-Target Drug Discovery; The demanding situations of multi-target lead optimization; mix brokers as opposed to multi-targeted brokers - professionals and cons; CASE reviews: the invention of Lapatinib; identity and optimization of twin PI3K/mTOR inhibitors; Discovery of HDAC-inhibiting multi-target inhibitors; focusing on protein-protein interactions; twin inhibitors of Bcl-2 and Bcl-xL; Discovery of ...
Antiproliferative activity of 27 phenyl-substituted 4-aryl-4-oxo-2-butenoic acids (aroylacrylic acids) toward Human cervix carcinoma (HeLa), Human chronic myelogenous leukemia (K562) and Human colon tumor (LS174) cell lines in vitro are reported. Compounds are active toward all examined cell lines. The most active compounds bear two or three branched alkyl or cycloalkyl substituents on phenyl moiety having potencies in low micromolar ranges. One of most potent derivatives arrests the cell cycle at S phase in HeLa cells. The 3D QSAR study, using molecular interaction fields (MIF) and derived alignment independent descriptors (GRIND-2), rationalize the structural characteristics correlated with potency of compounds. Covalent chemistry, most possibly involved in the mode of action of reported compounds, was quantitatively accounted using frontier molecular orbitals. Pharmacophoric pattern of most potent compounds are used as a template for virtual screening, to find similar ones in databa...se of ...
Resonance Raman spectra of polymer chains in the single crystals of the diacetylenes FBS (2,4-hexadiynylene-di-p-fluorobenzene sulfonate), TS/FBS [6-(p-toluenesulfonyloxy)-2,4-p-fluorobenzene sulfonate] and TS6 (2,4-hexadiynylene-di-p-toluene sulfonate) are described theoretically by means of a Franckâ€Condon model, which considers a chain length dependence. The electronic transition energies and matrix elements are calculated by means of a linear-combination-of-atomic-orbitalsâ€molecular-orbital method calculation in the Hückel approach. We are able to describe the Raman excitation profiles as well as the Raman band profiles for two Raman active modes, i.e., the C+C-, and the C 3/4 C-stretching vibrations of the polymer chains. The model also contains a description of a side group vibrational mode which is enhanced by Fermi resonance with the C=C-stretching vibration. Observed Raman excitation profiles can be well simulated by these calculations. An evaluation of the parameters shows ...
The octane number (ON, MON and PON) for the molecular structures of 18 octane isomers have been correlated using the quantitative structureproperty relationship (QSPR) method, with topological index SD. For single parameter correlation the index SD shows poor results (RON, r = 0.406; MON, r = 0.490; PON, r = 0.448), whereas for two-parameter correlation almost any combination among the above DC was found to give relatively high r value. The best correlation coefficients are as follows: for RON, r = 0.993; MON, r = 0.968; PON, r = 0.985. For RON, the best model obtained by our regression analysis is RON = −227.218 + 7.63 ∗ SD − 37.111 ∗ DC , with r = 0.993, s = 4.8, F = 534. ...
Tacit knowledge tends to be an invaluable knowledge repository in lifelong learning. Critical domains such as military learning cannot solely rely on traditional manuals and methods due to the unforeseen and uncertain scenarios brought about by advances in modern warfare methods and technology. There is essential knowledge hidden in experiential learning that is very difficult to formalise but critical to be incorporated and taught. The current work aims to extract the relationships between lesson learnt from experiences and current basic military survival skills training among a group of officer cadets using the framework of document and keyword relationship analysis (FDKRA). Finally, the relationships are presented using various visualisation techniques, including word cloud, network graph and bubble graph. The research reveals the existence of important knowledge, not contained otherwise in formal documentation, and thus, highlighting the need to examine and generate a tacit knowledge corpus ...
A reliable quantitative structure retention relationship (QSRR) study has been evaluated to predict the retention indices (RIs) of a broad spectrum of compounds, namely 118 non-linear, cyclic and heterocyclic terpenoids (both saturated and unsaturated), on an HP-5MS fused silica column. A principal component analysis showed that seven compounds lay outside of the main cluster. After elimination of the outliers, the data set was divided into training and test sets involving 80 and 28 compounds. The method was tested by application of the particle swarm optimization (PSO) method to find the most effective molecular descriptors, followed by multiple linear regressions (MLR). The PSO-MLR model was further confirmed through “leave one out cross validation†(LOO-CV) and “leave group out cross validation†(LGO-CV), as well as external validations. The promising statistical figures of merit associated with the proposed model (R2train=0.936, Q2LOO=0.928, Q2LGO=0.921, F=376.4) confirm its
A reliable quantitative structure retention relationship (QSRR) study has been evaluated to predict the retention indices (RIs) of a broad spectrum of compounds, namely 118 non-linear, cyclic and heterocyclic terpenoids (both saturated and unsaturated), on an HP-5MS fused silica column. A principal component analysis showed that seven compounds lay outside of the main cluster. After elimination of the outliers, the data set was divided into training and test sets involving 80 and 28 compounds. The method was tested by application of the particle swarm optimization (PSO) method to find the most effective molecular descriptors, followed by multiple linear regressions (MLR). The PSO-MLR model was further confirmed through “leave one out cross validation†(LOO-CV) and “leave group out cross validation†(LGO-CV), as well as external validations. The promising statistical figures of merit associated with the proposed model (R2train=0.936, Q2LOO=0.928, Q2LGO=0.921, F=376.4) confirm its
Structure-activity relationship analysis identified (+)-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)-2-methylpropyl]-4-methylbenzamide (AZD4877), from a series of novel kinesin spindle protein (KSP) inhibitors, as exhibiting both excellent biochemical potency a …
These results demonstrate successful small-molecule induction of β-cell proliferation in human islets. Using kinome profiling, chemical epistasis analysis, and structure-activity relationship analysis, we have shown that inhibition of DYRK1A kinase by 5-IT is an attractive approach to enhance β-cell proliferation, likely by causing NFAT activation in β-cells. We also observed enhanced glucose-dependent insulin secretion after 5-IT treatment, which appears to emerge too early to be the result of an increase in β-cell number. Further studies are required to understand the mechanism of this effect. Our results are consistent with a parallel study demonstrating that harmine induces β-cell proliferation through inhibition of DYRK1A and activation of Myc signaling in β-cells (25). Interestingly, harmine was discovered in that study after high-throughput screening for moderate induction of Myc. However, 5-IT displays superior potency against DYRK1A (IC50 = 14 nmol/L, as opposed to 80-300 nmol/L, ...
Organometallic compounds composed of metal atoms and organic molecular rings have unique physical and chemical properties, and show attractive applications in optoelectronic devices, catalysts, biosensors and so on. In this paper, the structure and photoelectron spectra of a series of organometallic compounds Ln(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|/sub||sup|¯|/sup| (Ln = Ce, Eu, Ho, Nd and Yb) have been systematically studied by using two functional B3LYP and BPW91 based on the density functional theory. The results show organometallic complexes Ln(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|/sub||sup|¯|/sup| are typical sandwich structure. Both Eu(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|/sub||sup|¯|/sup| and Ho(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|/sub||sup|¯|/sup| have perfect sandwich structure with high D8h point symmetry. Nd(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|/sub||sup|¯|/sup| and Yb(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|/sub||sup|¯|/sup| possess D|sub|4h|/sub| point symmetry. Ce(C|sub|8|/sub|H|sub|8|/sub|)|sub|2|
A series of fluorinated enaminones have been synthesized from the condensation of 5-(trifluoromethyl)-1,3-cyclohexanedione and various amines via the synergistic effect of p-toluenesulfonic acid/acetic acid. The activity of 3-(4-chlorophenylamino)-5-(trifluoromethyl)cyclohex-2-enone (ADD 386002) and 3-(benzylamino)-5-(trifluoromethyl)cyclohex-2-enone (ADD 386001) have been established by our research group as lead compounds with significant anticonvulsant activity in the maximal electroshock (MES) seizure test model. The synthesis of these enaminones will help to advance the chemistry of these compounds as well as provide insight to their structural activity relationships, as potential antiepileptic agents. Using the above procedure, we completed the synthesis of fourteen new fluorinated enaminones containing substituted phenyl and heteroaromatic rings. All 14 compounds were characterized by NMR and GC/MS. The lipophilicity of each compound was calculated in order to determine the membrane
Cheese is a micro-structured food product, primarily consisting of water, protein, and fat. Cost price and caloric content drive cheese reformulation, often with adverse effect on sensory-texture. New structuring routes need to be developed that decouple composition from texture performance. In this project we develop models that relate structure to sensory texture, using the hybrid experimental-computational approach, developed at TU Eindhoven. The models are subsequently used in simulations to design new cheese microstructures with texture properties that resemble full fat cheese. Research type: experimental/numerical. ...
Explores relationships between spectroscopic findings and physical properties of polymers. Thirty-five chapters are divided into six sections covering fundamental concepts in FT-IR, FT-Raman, fluorescence spectroscopy and FT-Mass Spectrometry of polymers; crystalline polymers and copolymers; surfaces and interfaces of polymers; spectroscopic approaches to polymers in solutions and polymer networks; spectroscopy combined with thermally induced processes in polymers; and polymer analysis and surface modifications using non-conventional energy sources. Includes tutorial chapters designed to assist newcomers to the field.Urban, Marek W. is the author of Structure-Property Relations in Polymers: Spectroscopy and Performance, Vol. 23 with ISBN 9780841225251 and ISBN 0841225257. [read more] ...
InSb films grown on GaAs exhibit a thickness-dependent electron mobility, which we determined to be due to scattering of free carriers from dislocations. Of particular importance in our work is that we showed that other factors, including surface and interface roughness, do not play a significant role in limiting the electron mobility of the films. In addition, we proved that it is the strain field associated with the dislocations, rather than the carrier depletion region surrounding them, which scatters the free carriers and limits the electron mobility (ref). We have recently completed a follow up investigation of the effects of various buffers on the electronic properties of n-type InSb films, showing that ionized impurity scattering competes with the scattering associated with the dislocation strain fields (ref). One of our long-term interests is to develop more sophisticated models to explain and predict the effects of dislocations on the properties of a variety of heteroepitaxial films.
The rapid onset of resistance to new drugs and emergence of antibiotic resistant bacteria has led to resurgence in life-threatening bacterial infections. These problems have revitalized interest in antibiotics and lead to new research. To gain further ins