A. Agrawal, Vibhu Jha, S. Dubey
Mar 1, 2019
Citations
0
Influential Citations
0
Citations
Journal
International Journal of Research in Ayurveda and Pharmacy
Abstract
Recent scientific findings demonstrated that increased use of NSAIDs for relieving the pain, inflammation and fever have greatly affected human beings by producing gastrointestinal, cardiac and many other problems. Therefore the purpose of the present study is to identify some suitable candidates in terms of enhanced efficacy and reduced toxicity on the basis of molecular docking analysis of the main active constituents of Calendula officinalis plant. Structures of phytochemicals were drawn using ChemSketch (ACD 2015) freeware and molecular docking was done with AutoDock 4.2 using the Lamarckian genetic algorithm. Among reported anti-inflammatory constituents of Calendula officinalis (Astereceae) Faradiol-3 Myristate and ΨTaraxasterol exhibited good binding scores (-8.22 and -8.19 kcal/mol respectively) and comparable to the native ligand (Diclofenac, -8.00 kcal/mol) bound to COX-2 (1PXX). Faradiol-3Palmitate showed hydrophobic interactions and less binding energy (-6.39 kcal/mol). Amino acids interactions also indicated that Faradiol-3 Myristate and Ψ-Taraxasterol fitted to the actual active site of the enzyme and probably less toxic than marketed NSAIDS. Interactions of Faradiol-3 Myristate and Ψ-Taraxasterol with TYR-385 are responsible for enzyme inhibition. These binding scores and amino acids involved in interactions may probably be responsible for inhibition of the COX-2 enzyme activity.