Tropical Journal of Pharmaceutical Research

Original Research Article | OPEN ACCESS

In-silico design of novel myocilin inhibitors for glaucoma therapy

Min Tang, Yang Fu, Ying Fan, Ming-Shui Fu, Zhi Zheng, Xun Xu

Department of Ophthalmology, Shanghai general Hospital of Nanjing Medical University, Shanghai 200080, China;

For correspondence:- Xun Xu Email: xuxun9012@hotmail.com Tel:+862163240090

Accepted: 22 September 2017 Published: 31 October 2017

Citation: Tang M, Fu Y, Fan Y, Fu M, Zheng Z, Xu X. In-silico design of novel myocilin inhibitors for glaucoma therapy. Trop J Pharm Res 2017; 16(10):2527-2533 doi: 10.4314/tjpr.v16i10.29

© 2017 The authors.
This is an Open Access article that uses a funding model which does not charge readers or their institutions for access and distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0) and the Budapest Open Access Initiative (http://www.budapestopenaccessinitiative.org/read), which permit unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited..

Abstract

Purpose: To explore newer computational approaches in the design of novel myocilin inhibitors for the treatment of glaucoma.

Methods: An in-silico virtual screening technique based on simulation of molecular docking was utilised to design a novel myocilin inhibitors for the treatment of glaucoma. The designed novel molecules were theoretically evaluated to predict their pharmacokinetic properties and toxic effects. Lead molecules were screened out in virtual screening technique on the basis of low binding energies obtained in AutoDock based molecular docking simulation.

Results: Out of ten top lead compounds screened, ZINC01729523 and ZINC04692015 were promising, having shown potent inhibition of myocilin, good pharmacokinetic properties and absence of any toxic effects.

Conclusion: In-silico virtual screening of molecular libraries containing a large number of ligands is very useful for short-listing of potential lead molecules for further structure-based discovery of anti-glaucoma-drugs

Keywords: Glaucoma, Myocilin, Docking, Virtual-screening, Autodock, Ligand, Drug design