Title: A novel formulation with potential for improving osteoarthritis mediated through COX2 and MMP9 receptors
Authors: Mohit M. Jain; Geeta Rai
Addresses: Neiss Labs Ltd., 802 DLH Park, Goregaon (West), Mumbai-400064, India ' Department of Molecular and Human Genetics, Institute of Science, Banaras Hindu University, Varanasi-221005, India
Abstract: Osteoarthritis is a most common form of arthritis, affecting the synovial joints and characterised by loss of cartilage. Current treatment mostly includes non-steroidal anti-inflammatory drugs which have limited advantage and high associated cytotoxicity. In this study, we evaluated a formulation joint joy containing ingredients from natural sources like Withania somnifera, Curcumin-C3-complex along with Glucosamine and Chondroitin Sulphate, insilico for mechanism involved in improvement of osteoarthritis. We conducted molecular docking and ADMET analysis of these compounds on COX-2R- and MMP-9- receptors, which are implicated in inflammation and joint degradation and are also key therapeutic targets for drugs against joint degradation. Binding free energy was calculated and information on hydrogen bonds, interacting residues and drug-likeness properties were generated. Molecular docking and pharmacokinetics analysis showed docking scores of joint joy ingredients comparable to that of reference drug celecoxib, suggesting that the formulation has the potential to improve the joint pain and inflammation of osteoarthritis patients.
Keywords: Joint Joy; COX-2R; MMP-9R; molecular docking; ADMET analysis; Withania somnifera; Curcumin-C3-complex; Glucosamine; Chondroitin Sulphate.
International Journal of Computational Biology and Drug Design, 2021 Vol.14 No.4, pp.237 - 250
Received: 21 Jul 2020
Accepted: 25 Dec 2020
Published online: 31 Oct 2021 *