Anti-Inflammatory Potentials of Elaeocarpus sphaericus Schum Fruit Compounds by Molecular Docking Approach

http://www.doi.org/10.26538/tjnpr/v6i10.18

Abstract

Elaeocarpus sphaericus Schum fruit is a wild fruit and usually use as traditional herb medicine. In previous studies, Elaeocarpus sphaericus Schum promoted antifungal, antioxidant and anti- inflammatory activities through in vitro and in vivo observations. This study screened the Elaeocarpus sphaericus Schum fruit compounds as cyclooxygenase – 2 inhibitors through structure-activity relationship (SAR) and molecular docking approaches. The bioactivities of the compounds of the fruit were predicted through their structure by PASS two-way drug web server. Selected Elaeocarpus sphaericus Schum compounds with high anti-inflammatory activities were redocked with cyclooxygenase – 2 protein using Molegro virtual docker version 5.0, then visualized by Discovery Studio version 21.1.1. The 14 of 72 identified compounds showed high anti-inflammatory activity. Study results revealed that 14 compounds bound to COX – 2 protein, seven compounds of them blocked COX – 2 at inhibitor sites. The identified compounds were Malic acid, Xylose, Benzoic acid, Succinic acid, Fumaric acid, Rhamnose, and Ethyl Butyrate. In conclusion, the seven identified compounds actively inhibited COX – 2 protein and could be potential anti-inflammatory drug leads. Further in vivo investigation are required for future study.