MoietyDerivativesInteractionHeterobivalent ligandsNitrogen atomReceptorCompoundsHigh affinityMoleculesCyclicACIDRutheniumSchiffSelectiveAllostericBidentateInteractionsPharmacologicallyChemAnticancer agentsReceptorsOrthostericCytotoxicitySmall moleculePyridineCoordinationStructuresLinkerBindsFluorescentTetrahedralResiduesNickelFTIRPROTACMetalMolecularTransSpectralActivityPlatinumPropertiesAssayUbiquitinOrganic
Moiety3
- The design of the ligand is based upon 1-(3', 4'-dimethoxyphenethyl)-4-(3''-phenylpropyl) piperazine (1), a sigma1 agonist developed by Santen Pharmaceutical Co. Through a three-step synthesis, we have replaced one of the methyl groups with a diaminedithiol (DADT) chelating moiety attached through an alkyl chain (2). (umsystem.edu)
- The uncoordinated nitrogen atom of the piperazine moiety is protonated to provide electrical neutrality to the system. (bgu.ac.il)
- The docking pose of the studied LA1 molecule depends of the protonated state of the nitrogen atom of the piperazine moiety where in the best scored poses, the xanthine moiety of LA1 is bound into the catalytic active site (CAS) of AChE, while the arylpiperazine fragment is placed into the peripheral binding site (PAS). (journals.cz)
Derivatives3
- The present review focuses on the synthesis and application of different piperazine derivatives and their metal complexes having diverse applications. (rsc.org)
- UNIVERSITY OF BELGRADE FACULTY OF CHEMISTRY Afya A. Baroud SYNTHESIS, CHARACTERIZATION AND CYTOTOXICITY OF BIS(BIPYRIDINE) RUTHENIUM(II) COMPLEXES WITH PICOLINIC ACID DERIVATIVES Doctoral dissertation Belgrade, 2017. (documents.pub)
- Design, synthesis, biological evaluation, and molecular modeling of coumarin-piperazine derivatives as acetylcholinesterase inhibitors. (journals.cz)
Interaction3
- The design of fluorescent sensors for anions: taking profit from the metal-ligand interaction and exploiting two distinct paradigms. (unipv.it)
- Peimine (Pm), an anti-inflammatory compound from Fritillaria , is known to inhibit some voltage-dependent ion channels and muscarinic receptors, but its interaction with ligand-gated ion channels remains unexplored. (mdpi.com)
- Quiroga A.G., P erez J.M. and L opez-Solera I., Novel tetranuclear orthometalated complexes of Pd(II) and Pt(II) derived from p-isopropylbenzaldehyde thiosemicarbazone with cytotoxic activity in cis-DDP resistant tumor cell lines Interaction of these complexes with DNA, J. of Med. (isca.me)
Heterobivalent ligands1
- because of this, similar linker measures is highly recommended for ligands with two orthosteric pharmacophores (homo- or heterobivalent ligands). (conferencedequebec.org)
Nitrogen atom1
- In addition to the ring carbons, substitution in the nitrogen atom of piperazine not only creates potential drug molecules but also makes it unique with versatile binding possibilities with metal ions. (rsc.org)
Receptor13
- The phenylpiperazine and phenylpiperidine chemical classes of ligands have been identified to bind at sigma1 receptor sites and a pharmacological model has been proposed. (umsystem.edu)
- This research project is focused on the preparation of a Tc-99m labeled complex designed to retain high affinity to the sigma1 receptor subtype. (umsystem.edu)
- Allosteric modulators of sigma-1 receptor (Sig1R) are described as compounds that can increase the activity of some Sig1R ligands that compete with (+)-pentazocine, one of the classic prototypical ligands that binds to the orthosteric Sig1R binding site. (frontiersin.org)
- To be able to apply structure-based medication design ways to G protein-coupled receptor complexes, it is vital to super model tiffany livingston their 3D structure also to identify regions that are ideal for selective medication binding. (conferencedequebec.org)
- This model was utilized to study connections from the previously released dopamine D2 receptor homobivalent antagonists predicated on clozapine,1,4-disubstituted aromatic piperidines/piperazines and arylamidoalkyl substituted phenylpiperazine pharmacophores. (conferencedequebec.org)
- It had been discovered that the homobivalent antagonists stabilize the receptor-inactive conformation by preserving the ionic lock relationship, and transformation the dimer user interface by disrupting a couple of hydrogen bonds and preserving drinking water- and Ataluren ligand-mediated hydrogen bonds in the extracellular and intracellular area of the user interface. (conferencedequebec.org)
- Ligands demonstrated assphereswithmagenta carbon atomsribbonrepresentation coloured in range setting, and D2 receptor homodimer in complicated with 5j (proteins inribbonrepresentation coloured inlight red /em ) after 50?ns molecular dynamics simulation. (conferencedequebec.org)
- We discovered that bivalent antagonists stabilize the receptor inactive conformation by keeping the ionic lock connection, and switch the dimer user interface by breaking a couple of hydrogen bonds and keeping another group of hydrogen bonds that are drinking water- and ligand-mediated in the extracellular and intracellular area of the user interface, respectively. (conferencedequebec.org)
- Consequently, our function implies that it could be worth taking into consideration incorporating an allosteric pharmacophore into ligands with related linker size (bitopic ligand) for future years style of ligands focusing on the D2 receptor homodimer and also other family members A GPCRs homo- and heterodimers. (conferencedequebec.org)
- Publication of the first crystal structures of PAR2 resolved in complex with two novel non-peptide small molecule antagonists (AZ8838 and AZ3451) revealed two distinct binding pockets, originally presumed to be allosteric sites, with a PAR2 antibody (Fab3949) used to block tethered ligand engagement with the peptide-binding domain of the receptor. (silverchair.com)
- a protease-mediated cleavage of the receptor, in this case by thrombin, to reveal a unique tethered peptide ligand which activated the receptor [ 1 ]. (silverchair.com)
- Three other PARs were identified (PARs 2-4) all with a similar mechanism of activation and the reader is referred to a number of excellent reviews which report the ligands for each receptor, endogenous proteases and physiological functions in more comprehensive detail [ 2-4 ]. (silverchair.com)
- Nevertheless, irrespective of the PAR identified, the challenge is the same: to pharmacologically mimic a peptide ligand which, unlike classical peptide receptors such as neurokinin (NK) or angiotensin type receptors which have soluble cognate ligands, remains tethered to the receptor and thus require a unique set of structural constraints to interact with the receptor optimally. (silverchair.com)
Compounds6
- The piperazine scaffold is a privileged structure frequently found in biologically active compounds. (rsc.org)
- This is one of the reasons why piperazine based compounds are gaining prominence in today's research. (rsc.org)
- Piperazine ring-based compounds find their application in biological systems with antihistamine, anticancer, antimicrobial and antioxidant properties. (rsc.org)
- Vic-dioxime complexes are an important group of coordination compounds from different points of view. (mdpi.com)
- Thus, allosteric modulators of Sig1R are described as compounds that can increase the activity of Sig1R ligands that compete with [ 3 H](+)-pentazocine for binding to Sig1R. (frontiersin.org)
- Materials suitable for such purposes are organic π-conjugated semiconductors, macrocyclic compounds (such as porphyrin and phthalocyanine), metal chelates, and coordination metal complexes. (sinica.edu.tw)
High affinity1
- Sig1R is an endoplasmic reticulum membrane protein that, in addition to its promiscuous high-affinity ligand binding, has been shown to have chaperone activity. (frontiersin.org)
Molecules2
- The 4-oxidopyridine-2,6-dicarboxylate anions and two of the water molecules act as bridging ligands. (ac.ir)
- The way chemists represent chemical structures as two-dimensional sketches made up of atoms and bonds, simplifying the complex three-dimensional molecules comprising nuclei and electrons of the quantum mechanical description, is the everyday language of chemistry. (beilstein-journals.org)
Cyclic1
- Synthesis, spectroscopic, cyclic voltammetry properties and molecular structure of the thiocyanato-N meso-tetratolylporphyrinato zinc(II) ion complex. (icmub.com)
ACID2
- 2002. 0.2 um filtered water samples were UV-irradiated in acid-washed quartz tubes for one hour using a water-cooled UV irradiation system (Metrohm 705 UV Digestor) to destroy natural ligand-bound Co complexes. (bco-dmo.org)
- Then, 11 mL of sample seawater was aliquoted into 15 mL acid-washed polypropylene vials, and 100 uL of 0.1 M dimethyglyoxime (DMG, Sigma Aldrich) and 130 uL of 0.5 M N-(2-hydroxyethyl)piperazine-N-(3-propanesulfonic acid) (EPPS, Sigma Aldrich) buffer was added. (bco-dmo.org)
Ruthenium1
- Among the known metal-containing drugs, ruthenium(III) complexes have emerged for their promising anti-cancer properties, leading to a few candidates in advanced clinical trials. (mdpi.com)
Schiff5
- Hydrolytic Cleavage of the Imino Bond in Schiff Base Ligand N, N,-bis[3(4-Dodecyloxy-Benzylideneamino)-Propyl]-Piperazine by Complexation. (upt.ro)
- Present study reveals that during the reaction of the Schiff base ligand N, N , -bis[3(4-dodecyloxybenzylideneamino)- propyl]-piperazine (L) with the copper and nickel perchlorate, the imino bond is destroyed. (upt.ro)
- A Schiff base ligand, 4-benzylimino-2-3-dimethyl-l-phenylpyrazal-5-one have been synthesized by the condensation of Benzaldehyde and 4-aminoantipyrine. (isca.me)
- Kovala-Demertzi D., Platinum(II) and palladium(II) Schiff base complexes of pyridine-2-carbaldehyde thiosemicarbazone as alternative antiherpes simplex virus agents. (isca.me)
- Agarwal R.K., Singh L. and Sharma D.K. ,Synthesis, spectral, and biological properties of copper(II) complexes of thiosemicarbazones of Schiff bases derived from 4-aminoantipyrine and aromatic aldehydes, Bio.Chem. (isca.me)
Selective4
- GBR-12935 is a piperazine derivative which is a potent and selective dopamine reuptake inhibitor. (wikipedia.org)
- On the other hand, due to the scarcity of sigma2 selective ligands, less is understood about this subtype. (umsystem.edu)
- Number of selective Sig1R and Sig2R ligands have been described confirming significant differences in the pharmacological regulation of these subtypes. (frontiersin.org)
- Evogliptin ((R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl) piperazine-2-one)) is a highly potent selective inhibitor of dipeptidyl peptidase IV (DPP4) that was approved for the treatment of type 2 diabetes in South Korea. (inrae.fr)
Allosteric1
- The binding of allosteric modulators to a target protein induces a conformational change in the protein structure and changes the activity of orthosteric ligands ( Figure 1 ). (frontiersin.org)
Bidentate2
- Bis-bidentate vs. bis-tridentate imino-heterocycle ligands in the formation of dinuclear helical complexes of Fe(II). (unipv.it)
- The ligand behaved as a bidentate donor by using its carbonyl and azomethine N as binding sites for the metals. (isca.me)
Interactions1
- These multiple ligands should in principle have a lower risk of drug-drug interactions and drug resistance compared to cocktails or multicomponent drugs. (biomedcentral.com)
Pharmacologically1
- 2012) Structures of human acetylcholinesterase in complex with pharmacologically important ligands. (journals.cz)
Chem2
- Scovill J.P., Klayman D.L. and Franchino C.F., 2-acetylpyridine thiosemicarbazones complexes with transition metals as antimalarial and antileukemic agents, J. of Med.Chem. (isca.me)
- Costa R.F.F., Rebolledo A.P. and Matencio T., Metal complexes of 2-benzoylpyridine-derived thiosemicarbazones: structural, electrochemical and biological studies, J. of Coord Chem. (isca.me)
Anticancer agents2
- Although a detailed molecular mechanism for the anticancer activity of the two complexes was not ascertained, the experimental results suggest that both complexes are effective anticancer agents, with complex 2 seeming to be more promising. (bgu.ac.il)
- This review highlights the unique role of Ru(III)-complexes in the current panorama of anticancer agents, with particular emphasis on Ru-containing nanoformulations that incorporate the Ru(III) complexes into suitable nanocarriers enabling improved bioavailability and pharmacokinetic properties. (mdpi.com)
Receptors1
- But what makes the sigma receptors so great is the fact that they bind a variety of ligands. (umsystem.edu)
Orthosteric1
- The docking research of ligands 1aC1f, 2aC2?g, 3aC3?g, 4aC4we and 5aC5n into our dopamine D2 homodimer magic size revealed that a lot of from the substances tested cannot interact in both orthosteric sites simultaneously. (conferencedequebec.org)
Cytotoxicity1
- Quiroga A.G., P erez J.M. and L opez-Solera I. Binuclear chloro-bridged palladated and platinated complexes derived from p-isopropylbenzaldehyde thiosemicarbazone with cytotoxicity against cisplatin resistant tumor cell lines, J. of Inorg. (isca.me)
Small molecule1
- Building upon these mature VHL inhibitors, a range of small molecule VHL ligands suitable for linker connection have been developed to generate VHL-recruiting PROTACs (Fig 2). (musechem.com)
Pyridine3
- The Co(III) ion is six-coordinated with octahedral geometry, the pyridine rings are planar and the piperazine rings assume chair conformations. (mdpi.com)
- S. Mistri, E. Zangrando, S. C. Manna, Cu(II) com-plexes of pyridine-2,6-dicarboxylate and N-donor neu-tral ligands: Synthesis, crystal structure, thermal be-havior, DFT calculation and effect of aromatic com-pounds on their fluorescence, Inorg. (org.mk)
- Kovala-Demertzi D., Boccarelli A. and Coluccia M., In vitro antitumor activity of 2-acetyl pyridine 4N-ethyl thiosemicarbazone and its platinum(II) and palladium(II) complexes, Chemotherapy. (isca.me)
Coordination1
- Synthesis and properties of coordination complexes of biological interest. (inorgchemres.org)
Structures5
- In this study, we report the crystal structures of PPARγ in complex with SB1495 and its enantiomeric analogue SB1494, which rarely exhibits inhibitory activity, to visualize the mechanistic basis for their distinct activities. (rcsb.org)
- The structures and properties of both complexes were characterized using elemental analysis, X-ray diffraction and FT-IR, 1H NMR and luminescence spectroscopy. (bvsalud.org)
- The structures of the amorphous metal complexes have been proposed by evaluating the data obtained from elemental analysis, inductively coupled plasma optical emission spectrometry (ICP-OES), Fourier-transform infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy (UV-Vis), magnetic susceptibility and molar conductivity methods. (org.mk)
- In this study, we report the crystal structures of Evogliptin, DA-12166, and DA-12228 (S,R diastereomer of Evogliptin) complexed to human DPP4. (inrae.fr)
- Tetrahedral structures were proposed for the all complexes excepting the Cu(II) complex. (isca.me)
Linker3
- It has been demonstrated that the composition and length of the linker play a crucial role in influencing the spatial orientation and physicochemical properties of the POI-PROTAC-E3 ternary complex. (musechem.com)
- PROTACs, or Proteolysis Targeting Chimeras, consist of three components: a ligand for the target protein (POI), a ligand for the E3 ubiquitin ligase, and a linker that connects the two parts. (musechem.com)
- Linker is first attached to the VHL ligand and then connected to the POI warhead. (musechem.com)
Binds1
- SB1495 occupies the Arm3 region near the Ω loop of the PPARγ ligand-binding domain, whereas its enantiomeric analogue SB1494 binds to the Arm2 region. (rcsb.org)
Fluorescent1
- The fluorescent intensity obtained in HeLa cells reveals the generation of ROS by the complexes using DCFH-DA (2,7-dichlorofluorescein diacetate) dye. (bgu.ac.il)
Tetrahedral1
- Au(III) and Pd(II) (d8 configuration) form square-planar complexes, whereas Cu(I) (d10) forms tetrahedral complexes. (unipr.it)
Residues1
Nickel1
- Further insights on the high-low spin interconversion in nickel(II) tetramine complexes. (unipv.it)
FTIR1
- The change of configuration of the isothiocyanato groups on addition of the neutral spacer 4,4-bipyridine to complex 1 has been monitored by conductometric and FTIR spectral studies and the most probable mechanistic pathway has been proposed. (bgu.ac.il)
PROTAC1
- Due to the improved hit rate in forming ternary complexes and subsequent degradation of the POI, flexible linkers are often the preferred choice in the early stages of PROTAC discovery. (musechem.com)
Metal4
- In the context of new efficient and safe leaching agents for noble metals, this paper describes the capability of the Me2pipdt/I2 mixture (where Me2pipdt = N,N'‐dimethyl‐piperazine‐ 2,3‐dithione) in organic solutions to quantitatively dissolve Au, Pd, and Cu metal powders in mild conditions (room temperature and pressure) and short times (within 1 h in the reported conditions). (unipr.it)
- Specifically, gold metal is quantitatively recovered from the solution besides the ligands, showing the potential of these systems to promote metal recycling processes. (unipr.it)
- Z. H. Choan, M. Hassan, M. K. Khan, C. T. Supuran, In-vitro antibacterial, antifungal and cytotoxic proper-ties of sulfonamide-derived Schiff's bases and their metal complexes, J. Enzyme Inhib. (org.mk)
- Its divalent metal complexes of Fe, Co, Ni, Cu and Zn were also synthesized. (isca.me)
Molecular2
- NGL viewer: web-based molecular graphics for large complexes. (icr.ac.uk)
- The reduced FAD state is converted back to its normal resting oxidized state by molecular oxygen with the production of hydrogen peroxide while the larger cinnamaldehyde fragment, rather than diffusing away from the active site, is able to react in situ with the oxidized FAD to form a stable covalent adduct, effectively locking the LSD1/CoREST complex into a permanently inactivated state. (wikipedia.org)
Trans1
Spectral1
- Pandey O.P., Synthesis, spectral and antibacterial studies of binuclear titanium (IV) / zirconium(IV) complexes of piperazine dithiosemicarbazones, Bio. (isca.me)
Activity3
- The anticancer activity of the two Ni(II) complexes has been evaluated in human cervical (HeLa) cancer and breast cancer (MCF-7) cell lines. (bgu.ac.il)
- PAMs increase the activity of the ligand, while NAMs block it ( Figure 1 ). (frontiersin.org)
- The ligand showed low activity against some microbes but the complexes were remarkably active against the bacteria and fungi species. (isca.me)
Platinum1
- Chen, C.-T. Solid-state near infrared emitting platinum (II) complexes as either an ultrathin or singly doped phosphorescence emitting layer in hybrid white OLEDs exhibiting high efficiency and colour rendering index. (sinica.edu.tw)
Properties1
- The photoluminescence properties of complexes 1 and 2 result from free-ligand emission and differ significantly from each other with respect to emission intensity. (bvsalud.org)
Assay1
- The cytotoxic effects of these complexes were determined by an MTT assay. (bgu.ac.il)
Ubiquitin1
- VHL is part of the E3 ubiquitin ligase complex CUL2-RBX1-ElonginB-ElonginC-VHL, consisting of two structural domains with specific binding sites. (musechem.com)
Organic1
- Organic crystal engineering with 1,4-piperazine-2,5-diones. (arizona.edu)