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

Institutions

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
Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Isolation, structural elucidation and in-silico screening of bioactive phytocompounds from Averrhoa carambola L. (Star Fruit) leaves as potential anti-inflammatory prophylaxis

Ayesha Aktar Khanam Choudhury, Bhaskar Jyoti Pathak, Muzammal hoque mollah, Atanu Bhattacharjee et al.
Natural Product Research
Phytochemicals and Antioxidant Activities
article

Isolation, structural elucidation and in-silico screening of bioactive phytocompounds from Averrhoa carambola L. (Star Fruit) leaves as potential anti-inflammatory prophylaxis

Ayesha Aktar Khanam Choudhury, Bhaskar Jyoti Pathak, Muzammal hoque mollah, Atanu Bhattacharjee, Manodeep Chakraborty
article en

Abstract

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.

Natural Product Research
Himalayan Institute of Yoga Science and Philosophy (US), Global University (LB)
Openalex Percentile: Top 15%
Phytochemicals and Antioxidant Activities
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.