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Published:
Oct 5, 2018DOI:
10.4314/tjpr.v17i8.7Keywords:
Article Details
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Main Article Content
In silico design of small molecules targeting cathepsin-k for the treatment of osteoarthritis
Abstract
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.
Keywords: Osteoarthritis, Cathepsin-K, Drug design, Ligand
