Shenghong Zhang,
Yao Chi Wu 
For correspondence:- Yao Wu Email: webberLepati@yahoo.com Tel:+862124058567
Accepted: 22 July 2018 Published: 31 August 2018
Citation: Zhang S, Wu YC. In silico design of small molecules targeting cathepsin-k for the treatment of osteoarthritis. Trop J Pharm Res 2018; 17(8):1505-1513 doi: 10.4314/tjpr.v17i8.7
© 2018 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..
Purpose: To investigate cathespin-K as an alternative drug target for the development of a new therapy for osteoarthritis (OA) in humans.
Method: In silico molecular docking simulation-based virtual screening was used to identify probable lead molecules with significant binding affinities for the target receptor, and acceptable pharmacokinetic profiling. Lamarkian genetic algorithm was used for molecular docking simulation, while various physicochemical parameters such as molecular weight, calculated partition coefficient, topological polar surface area, and hydrogen bond acceptor and donor counts were evaluated for their pharmacokinetic profile.
Results: The compound, ZINC05386901, was found to be a potent inhibitor of human cathespin-K protein with excellent pharmacokinetic properties, and had no toxic effects.
Conclusion: The designed inhibitor molecule for cathespin-K protein is a promising lead molecule for further structure-based discovery of novel drugs for the treatment of OA
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