Isolation, structural elucidation and <i>in-silico</i> screening of bioactive phytocompounds from <i>Averrhoa carambola</i> L. (Star Fruit) leaves as potential anti-inflammatory prophylaxis
³C NMR, and mass spectroscopy. Four compounds β-sitosterol, 8-methyl-N-vanillyl-6-nonenamide, protocatechuic acid, and sinapic acid were identified. Molecular docking (AutoDock Vina) against key inflammatory targets (1PXX,1KVO and 1Q41) revealed that β-sitosterol exhibited the highest binding affinity towards cyclooxygenase-II (COX-2; PDB ID: 1PXX) with a score of -9.3 kcal/mol, exceeding diclofenac (-8.4 kcal/mol) under identical conditions. Moderate interactions were observed with phospholipase A2 (-6.2 kcal/mol), while other compounds showed lower affinities (-5.7 to -6.8 kcal/mol). Molecular dynamics simulation of the COX-2-β-sitosterol complex indicated stable binding throughout the simulation. These findings highlight β-sitosterol as a promising anti-inflammatory lead, providing a computational basis for further experimental validation.
Authors
- Ayesha Aktar Khanam Choudhury (ORCID: https://orcid.org/0000-0002-1322-4471)
- Bhaskar Jyoti Pathak
- Muzammal hoque mollah
- Atanu Bhattacharjee
- Manodeep Chakraborty
Institutions
- Himalayan Institute of Yoga Science and Philosophy (US)
- Global University (LB)
Publication Details
- Journal
- Natural Product Research
- Published
- 2026-04-16
- DOI
- https://doi.org/10.1080/14786419.2026.2657026
- Primary Topic
- Phytochemicals and Antioxidant Activities
- Type
- article
- Field-Weighted Citation Impact
- 0.00