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 ...
We have correlated the structure-property relationship of three manganese-based inorganic-organic hybrid structures. Compound 1, [Mn2(OH-BDC)2(DMF)3] (where BDC = 1,4-benzene dicarboxylic acid and DMF = N,N′-dimethylformamide), contains Mn2O11 dimers as secondary building units (SBUs), which are connected by
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.[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 ...
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 ...
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 ...
QSAR Models towards Cholinesterase Inhibitors for the Treatment of Alzheimers Disease: 10.4018/978-1-4666-8136-1.ch010: Alzheimers Disease (AD) is a multifactorial neurological syndrome with the combination of aging, genetic, and environmental factors triggering the
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