ISSN Print: 2277-4343
Article: MOLECULAR DOCKING STUDIES OF CYCLOOXYGENASE ENZYME (COX-2) INHIBITORY ACTIVITY OF MAIN ACTIVE CONSTITUENTS OF CALENDULA OFFICINALIS
Article Category: Original Research articles
DOI: DOI: 10.7897/2277-4343.100118
Author: Anurag Agrawal *, Vibhu Jha, Subodh Kumar Dubey, Giriraj T Kulkarni
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 officinalisplant. 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 Ψ-Taraxasterol 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-3- Palmitate 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.
Keyword: COX inhibitors, C. officinalis, Diclofenac, Docking, NSAIDs, Toxicity