Molecular modeling and docking studies
PEPTIDES AS PHARMACEUTICAL LEADS: A MECHANISTIC BASED EXPLORATION THROUGH MOLECULAR MODELING AND DOCKING STUDIES
... the molecular level through their ion binding ...in molecular modeling and docking ...of molecular modeling and docking studies in structural modification of ...
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SYNTHESIS, BIOLOGICAL EVALUATION, MOLECULAR MODELING, AND DOCKING STUDIES OF CIPROFLOXACIN DERIVATIVES
... MOLECULAR DOCKING STUDIES OF CIPROFLOXACIN ANALOGUES The molecular docking study of Ciprofloxacin analogs with well- established structure of EcGyr-A was done using MolDock ...
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Computer aided molecular modeling and docking studies on active compounds of Maytenus emarginata (willd ) Ding Hou
... various docking techniques. The first of such docking studies of Human H2 Receptor was performed by the Kuntz ...predicted. Docking methods and algorithms were tested using the known ...
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MOLECULAR DOCKING STUDIES – A REVIEW
... of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable ...Therefore docking is useful for ...
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MOLECULAR MODELING AND DOCKING BASED STUDIES OF NOVEL CHALCONE SKELETON BASED COMPOUNDS ON GLUCOSAMINE 6 PHOSPHATE SYNTHASE ENZYME
... DISCUSSION: Docking and IC50 of the compounds with Glucosamine-6-phosphate synthase: In order to know the binding energies involved in the protein ligand complex formation and to understand the molecular ...
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Target identification and validation for diabetic nephropathy using molecular docking studies
... achieved. Molecular modeling method has been used for modeling a new molecule for DIABETIC NEPHROPATHY using Lisinopril , a drug that’s already ...
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Molecular Docking Studies of MMP25 in Asthma
... Homology Modeling and model Validation The protein sequence of MMP25 was retrieved from the UniProt protein database and then the secondary structure was predicted by using GOR ...After modeling, the ...
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MOLECULAR MODELLING AND MOLECULAR DOCKING STUDIES OF CYP450 INHIBITORS
... homology modeling and molecular docking studies were performed to explore structural features and binding mechanism of existing drugs as cytochrome P450 4A11 inhibitors, and to construct a ...
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COMPARATIVE MODELING OF INACTIVE UBIQUITIN THIOESTERASE FAM105A AND MOLECULAR DOCKING STUDIES OF SYNTHESIZED BENZIMIDAZOLE DERIVATIVES
... Docking protocol: The five synthesized Benzimidazole derivatives were sketched in sybyl6.7 and saved it into .mol2 format. Then the molecules were minimized using Tripos force field, Gasteiger-Huckel charges were ...
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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 analogues. The 88 AChE inhibitors in this study were collected from nine publications ...
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Synthesis, antimicrobial activity, pharmacophore modeling and molecular docking studies of new pyrazole-dimedone hybrid architectures
... Before docking, the effi- ciency of docking software was validated via redocking the crystallized ligand back into the pocket of significant antibacterial and antifungal target ...
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Advances in molecular modeling and docking as a tool for modern drug discovery
... by docking has become a method routinely used in chemoinformatics to identify ligands for targets of therapeutic ...sophisticated molecular modeling, tools and a growth in the use of high throughput ...
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Molecular Modelling and Molecular Docking Studies of Natural Compounds against Parkinson disease
... MODELLER9.17 software was used to develop the model. It is an automated approach to comparative modeling by satisfaction of spatial restrains 13 . To align the query and template sequences manually the input file ...
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Molecular homology modeling & docking studies to predict the 3D structureand drug determination for HBV core of Hepatitis B
... homology modeling and refinement were carried out by the program MODELLER (Version 9 ...Version.4). Docking server and DS viewer were used to study the inter actions of the ligands with the ...protein. ...
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Molecular Docking Studies of Tubulosine against Multidrug-Resistant Tuberculosis
... The increase in multi-drug resistant strains of M. tuberculosis has decreased the effectiveness of current standard Tuberculosis treatment options. Thus, the discovery of anti-tuberculosis agents that target new pathways ...
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HOMOLOGY MODELING AND DOCKING STUDIES ON HIV REVERSE TRANSRIPTASE INHIBITORS
... INTRODUCTION: Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient ...
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Molecular Docking Studies of Some Novel
... Distributed under a Creative Commons CC BY license.... Meng, X.Y.; Zhang, H.X.; Mezei, M.; Cui, M. Molecular docking: A powerful approach for structure‐ 264.[r] ...
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Biological Activity and Molecular Docking Studies of Sulfasalazine
... drug. Docking used for virtual screening for the prediction of the strongest binders based on various scoring ...functions. Docking studies are carried out on sulfasalazine for better activity which ...
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Synthesis, characterization and molecular docking studies of anilinoquinazoline derivatives
... our studies indicate that the compound PR-6 induces cytotoxicity and inhibits cell proliferation against all four cell lines of different origin and it was considered for further detailed ...
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In vitro cytotoxicity and molecular docking studies on Acanthophora spicifera
... CONCLUSION Secondary metabolites from natural sources are important for pharmacological research and drug development [17]. Despite the major advances in the modern medicine, the development of new drugs from natural ...
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