Pharmacophore Modeling
Andrographolide Analogues: Pharmacophore Modeling and 3D QSAR analysis
... 3D pharmacophore and to quantify the structural features of Andrographolide derivatives essential in biological activity by generating atom based 3D QSAR ...the pharmacophore modeling and QSAR ...
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Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures
... structure–activity relationship profiling was predicted by ligand-based pharmacophore modeling highlighting three features as a requirement for their antimicrobial activity. While Molecular docking ...
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Pharmacophore Modeling and 3D-QSAR Study of Acridine Derivatives for the Development of Better Antileishmanial Agents
... A series of structurally different acridine analogues was used in the present study to generate and validate a 3D-QSAR model using pharmacophore modeling. The QSAR model gave relevant information that could ...
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The discovery of potential acetylcholinesterase inhibitors: A combination of pharmacophore modeling, virtual screening, and molecular docking studies
... Pharmacophore modeling correlates activities with the spatial arrangement of various chemical features in a set of active ...the pharmacophore models generated; while the test set compounds serve to ...
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Structure Based Pharmacophore Modeling to Discover Novel CCR5 Inhibitors for HIV 1/Cancers Therapy
... ligand-based pharmacophore modeling [28], shape-based virtual screening [29], struc- ture-activity relationships (SAR) analysis [30] and lead modification ...structure-based pharmacophore model was ...
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VIRTUAL SCREENING, PHARMACOPHORE MODELING, AND QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON HISTAMINE 4 RECEPTOR
... Homology modeling of H4R was performed using easy modeler and validated using structure analysis and verification server, and with the modeled structure, virtual screening, pharmacophore modeling, ...
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PHARMACOPHORE MODELING STUDIES ON 2-ARYLIDENE-4- (SUBSTITUTED ARYL) BUT-3-EN-4-OLIDES
... Ligand preparation is the primary step for pharmacophore modeling studies. The chemical structures of all the compounds were drawn in maestro and geometrically polished using LigPrep module 19 . LigPrep is ...
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LIGAND BASE PHARMACOPHORE MODELING VRTUAL SCREENING AND DOCKING AGAINST TGFRB1 GENE MUTATION IN BREAST CANCER
... base pharmacophore modeling have been done against ...feature pharmacophore model based on the pharmacophore model was ...features pharmacophore model to identify best drug ...feature ...
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Pharmacophore modeling studies on aryl thioxothiazolidinones as ADAMTS 5 (Aggrecanase 2) inhibitors
... a pharmacophore model AAAR-1 for aryl thioxothiazolidinones acting as ADAMTS-5 (A disintegrin and metalloproteinase with thrombospondin motifs 5) ...inhibitors. Pharmacophore modeling correlates ...
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In silico identification of novel Topoisomerase I inhibitors: Application of ligand based pharmacophore modeling and chemical database mining
... used pharmacophore based 3D-QSAR method to develop thoroughly validated models for a series of 59 topoisomerase-I ...of pharmacophore modeling along with database screening carried out on the NCI and ...
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Molecular docking, pharmacophore modeling and 3D QSAR approach on a series of piperidone derivatives as potential anticancer agents by targeting the enzyme VEGFR 2 tyrosine kinase
... lines pharmacophore modeling was performed by using PHASE, Partial least-squares (PLS) method was used to explore conformational ...the pharmacophore hypothesis. A four-point pharmacophore ...
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Treatment against Mutation of PIK3CA Gene Involved in Lung Cancer by Structure Base Pharmacophore Modeling, Virtual Screening and Molecular Docking
... Virtual Screening and Structure Base Pharmacophores aid to trigger the biological activity of compounds along with changes in chemical features and offers an effective location for designing novel inhibitor compounds. ...
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ENERGY BASED PHARMACOPHORE MODELING, VIRTUAL SCREENING, AND MOLECULAR DYNAMICS TO IDENTIFY POTENTIAL INHIBITORS FOR GLYCOGEN SYNTHASE KINASE 3 BETA
... than the reference drug nitrofurazone [12]. Comparative molecular docking of nitrofurazone, sulfathiazole (standard drugs) and entagenic acid, triterpenoid lupeol, and oleanolic acid (phytocompounds) with GSK3β was ...
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3D QSAR AND PHARMACOPHORE MODELING ON SUBSTITUTED CYANOPYRROLIDINES AS TYPE II ANTI-DIABETIC AGENTS POTENTIAL DIPEPTIDYL PEPTIDASE-IV INHIBITORS
... and Pharmacophore modeling on substituted cyanopyrrolidines as Type II anti-diabetic agents potential Dipeptidyl Peptidase-IV ...addition, pharmacophore modeling was used to recognize the ...
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Pharmacophore modeling and 3D QSAR studies on flavonoids as α glucosidase inhibitors
... a pharmacophore model AADR1 for flavonoids acting as α- glucosidase ...inhibitors. Pharmacophore modeling correlates activities with the spatial arrangement of various chemical ...best ...
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Ligand based Pharmacophore Modeling of some Angiotensin II Receptor Antagonist
... based pharmacophore modeling requires a set of two or more input ligands to generate characteristic ...actual pharmacophore creation and the test set ligands are used to verify the resulting ...
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Pharmacophore modeling and 3D QSAR studies on Chalcones as Trypanosoma cruzi inhibitors
... The pharmacophore modeling is a well established approach to quantitatively explore common chemical features among a considerable number of structures and qualified pharmacophore model could also be ...
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Pharmacophore modeling and molecular docking of phytoconstituents in Morus sp. and Arcangelisia flava against nitric oxide synthase for antiinflammatory discovery
... Kaempferole shows the best-fit score based on SEITU pharmacophore features (Table 2), which indicates its pharmacophore similarity with SEITU. This compound was reported could decrease NOS-2 mRNA level in ...
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QSAR AND PHARMACOPHORE MODELING BASED DRUG DESIGNING FOR SPLEEN TYROSINE KINASE (SYK) PROTEIN FOR HUMAN USING ACCELRYS DISCOVERY STUDIO SOFTWARE IN LINUX SERVER
... A graph was plotted between activity and estimated activity, where R 2 value is 0.723 (according to our rule R 2 value must be equal or greater than 0.7), shown in fig. 4. In virtual screening/library screening method ...
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Antiinflammatory Activity of Triazine Thiazolidinone Derivatives: Molecular Docking and Pharmacophore Modeling
... The synthesis of different 3-(4,6-dichloro-1,3,5- triazin-2-yl)-2-phenyl thiazolidin-4-ones (4a-l) were successfully achieved by the reaction between aromatic aldehyde, 4,6-dichloro-1,3,5-triazin-2-amine and ethyl ...
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