(2017) 3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein. Journal of Enzyme Inhibition and Medicinal Chemistry. pp. 688-700. ISSN 14756366 (ISSN)
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Abstract
A 3D-QSAR modeling was performed on a series of diarylpyrazole-benzenesulfonamide derivatives acting as inhibitors of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1). The compounds were collected from two datasets with the same scaffold, and utilized as a template for a new pharmacophore model to screen the ZINC database of commercially available derivatives. The datasets were divided into training, test, and validation sets. As the first step, comparative molecular field analysis (CoMFA), CoMFA region focusing and comparative molecular similarity indices analysis (CoMSIA) in parallel with docking studies were applied to a set of 41 human (h) CA II inhibitors. The validity and the prediction capacity of the resulting models were evaluated by leave-one-out (LOO) cross-validation approach. The reliability of the model for the prediction of possibly new CA inhibitors was also tested. © 2017 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.
| Item Type: | Article |
|---|---|
| Keywords: | Carbonic anhydrase isoform II molecular docking pharmacophore sulfonamide virtual screening acetazolamide benzenesulfonamide derivative carbonate dehydratase II carbonate dehydratase inhibitor diarylpyrazole derivative hydrogen pyrazole pyrazole derivative unclassified drug zinc 13913968 zinc 36639437 zinc 36639942 benzenesulfonamide Article comparative molecular field analysis comparative molecular similarity indices analysis drug screening enzyme conformation enzyme inhibition hydrogen bond hydrophobicity priority journal quantitative structure activity relation antagonists and inhibitors chemical structure chemistry dose response human metabolism molecular model preclinical study synthesis Carbonic Anhydrase II Carbonic Anhydrase Inhibitors Dose-Response Relationship, Drug Drug Evaluation, Preclinical Humans Models, Molecular Molecular Structure Pyrazoles Quantitative Structure-Activity Relationship Sulfonamides |
| Divisions: | |
| Page Range: | pp. 688-700 |
| Journal or Publication Title: | Journal of Enzyme Inhibition and Medicinal Chemistry |
| Volume: | 32 |
| Number: | 1 |
| Identification Number: | 10.1080/14756366.2016.1241781 |
| ISSN: | 14756366 (ISSN) |
| Depositing User: | مهندس مهدی شریفی |
| URI: | http://eprints.zbmu.ac.ir/id/eprint/3081 |
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