Toward the Identification of Novel Carbonic Anhydrase XIV Inhibitors using 3D-QSAR Pharmacophore Model, Virtual Screening and Molecular Docking Study

ISSN: 1875-628X (Online)
ISSN: 1570-1808 (Print)


Volume 11, 10 Issues, 2014


Download PDF Flyer




Letters in Drug Design & Discovery

Aims & ScopeAbstracted/Indexed in

Ranking and Category:
  • 55th of 59 in Chemistry, Medicinal

Submit Abstracts Online Submit Manuscripts Online

Editor-in-Chief:
Atta-ur-Rahman, FRS
Honorary Life Fellow
Kings College
University of Cambridge
Cambridge
UK
Email: lddd@benthamscience.org

View Full Editorial Board

Subscribe Purchase Articles Order Reprints

Current: 0.845
5 - Year: 0.756

Toward the Identification of Novel Carbonic Anhydrase XIV Inhibitors using 3D-QSAR Pharmacophore Model, Virtual Screening and Molecular Docking Study

Author(s): Tao Liu, Lu Zhou, Taijin Wang, Lufen He and Xiangyang Tang

Affiliation: College of Chemical Engineering, Sichuan University, Sichauan, Chengdu, 610065, China.

Abstract

Carbonic anhydrases XIV (CA XIV) is responsible for health issue and a therapeutic target of many disorders like epilepsy, and retinopathy. Here we described the first pharmacophore model for human CA XIV to identify the new scaffolds compounds. Hypotheses 1, with the highest cost difference, best correlation coefficient as well as the lowest RMSD, was validated by test set and Fischer method. Then, Hypotheses 1 was used for virtual screening in 718361 databases compounds. After Lipinski’s rule of five and ADMET properties, 148 compounds with high potential activity were filtered and estimated by docking. Finally, 6 new scaffold compounds turned out to be potential as new class CA XIV antagonists. In addition, we also analyzed the interaction between compound 7 and ten CA isoforms and explained various inhibitions caused by their distinct residues. Therefore, this paper could be helpful in novel CA XIV inhibitors discovery and its selective inhibitors design.




Keywords: Carbonic anhydrase XIV, Molecular docking, Pharmacophore model, Selective inhibitor, Virtual screening, 3DQSAR.

Purchase Online Rights and Permissions

Article Details

Volume: 11
Issue Number: 4
First Page: 403
Last Page: 412
Page Count: 10
DOI: 10.2174/15701808113106660083
Advertisement

Related Journals




Webmaster Contact: urooj@benthamscience.org Copyright © 2014 Bentham Science