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

Cicilia N. Primiani1*, Dewi R. T. Sari2,3, Gabriella C. Krisnamurti4, Pujiati Pujiati5, Mohammad A. Setiawan6
1Department of Pharmacy, Faculty of Health and Science, Universitas PGRI Madiun, Madiun 63118, Indonesia
2Department of Pharmacy, Faculty of Medical Science, Universitas Ibrahimy, Situbondo, Indonesia
3Research Center of SMONAGENES, Brawijaya University, Malang, Indonesia
4Biotechnology Program, School of Bioresources and Technology, King Mongkut’s University of Technology Thonburi,10150 Bang Khun Thian, Bangkok, Thailand
5Biology Education, Faculty of Mathematics and Science, PGRI Madiun University, Madiun 63118, Indonesia
6Chemical Engineering, Faculty of Engineering, Universitas PGRI Madiun, Madiun 63118, Indonesia

Corresponding Author: [email protected]; Tel: +62 81556541989
Recieved Date: 15 September 2022; Accepted Date: 24 October 2022; Published Date: 01 November
Primiani CN, Sari DRT, Krisnamurti GC, Pujiati P, Setiawan MA. Anti-Inflammatory Potentials of Elaeocarpus sphaericus Schum Fruit Compounds by Molecular Docking Approach. Trop J Nat Prod Res. 2022;
© 2022 Primiani et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Visit for more related articles at Tropical Journal of Natural Product Research


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 investigations are required for future study

Keywords: Anti-inflammatory, Cyclooxygenase – 2, Docking, Elaeocarpus sphaericus, SAR
Back to Articles

ISSN: 2616-0684 (Print)
ISSN: 2616-0692 (Online)
DOI: 10.26538/tjnpr
Index Copernicus Value (ICV) for 2017: 59.83
Scopus citescore 0.3 (2020)

Indexing & Abstracting

citescore 0.3 (2020)

j-gate logo

International Innovative Journal Impact Factor

African Index Medicus


Index Copernicus International

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License

Crossref Content Registration logo

WorldCat Discovery Service

Geneva Foundation for Medical Education and Research