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


  • Cicilia N. Primiani Department of Pharmacy, Faculty of Health and Science, Universitas PGRI Madiun, Madiun 63118, Indonesia
  • Dewi R. T. Sari Department of Pharmacy, Faculty of Medical Science, Universitas Ibrahimy, Situbondo, Indonesia
  • Gabriella C. Krisnamurti Biotechnology Program, School of Bioresources and Technology, King Mongkut’s University of Technology Thonburi,10150 Bang Khun Thian, Bangkok, Thailand
  • Pujiati Pujiati Biology Education, Faculty of Mathematics and Science, PGRI Madiun University, Madiun 63118, Indonesia
  • Mohammad A. Setiawan Chemical Engineering, Faculty of Engineering, Universitas PGRI Madiun, Madiun 63118, Indonesia


Anti-inflammatory,, Cyclooxygenase – 2,, Docking,, Elaeocarpus sphaericus,, SAR


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.


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How to Cite

N. Primiani, C., R. T. Sari, D., C. Krisnamurti, G., Pujiati, P., & A. Setiawan, M. (2022). Anti-Inflammatory Potentials of Elaeocarpus sphaericus Schum Fruit Compounds by Molecular Docking Approach: Tropical Journal of Natural Product Research (TJNPR), 6(10), 1663–1669. Retrieved from