IN SILICO ELUCIDATION OF THE ANTI-INFLAMMATORY SYNERGISTIC ACTIVITY OF TERMINALIA CHEBULA AND VIRGIN COCONUT OIL BIOACTIVE IN MODULATING ACUTE LUNG INJURY PATHWAYS

Abstract

Background: There are few treatment options for acute lung injury (ALI), a potentially fatal inflammatory pulmonary condition. The current research work used an integrated In-silico method to target important inflammatory mediators implicated in ALI in order to examine the synergistic anti-inflammatory potential of Terminalia chebula and Virgin Coconut Oil (VCO) bioactives. Method: To determine the primary bioactive components, preliminary phytochemical screening, physiochemical characterisation, and ADME profiles of a few chosen phytochemicals were assessed. Dexamethasone was utilised as the reference medication in molecular docking investigations against human tryptase (PDB ID: 2ZA5) and nuclear Factor Kappa-B (NF-ĸB; PDB ID: 1 NFK). Key Findings: The presence of polyphenols, flavonoids, tannins, medium-chain fatty acids, and tocopherols with established anti-inflammatory properties was verified by GCMS results and phytochemical analysis. ADME analysis identified quercetin, kaempferol, isorhamnetin, gallic acid, ferulic acid, caffeic acid, linoleic acid, oleic acid, capric acid, monolaurin and tocopherols as promising pharmacologically active components. Molecular docking demonstrated strong binding affinities of quercetin towards NF-ĸB (-7.78 kcal/mol) and isorhamnetin towards human tryptases (-8.94 kcal/mol), surpassing the reference drug dexamethasone. Conclusion: These results imply that VCO and T. chebula have complimentary bioactive components that can work in concert to modulate certain inflammatory pathways linked to ALI. In order to create new phytopharmaceutical treatments for inflammatory lung conditions, our work offers a scientific foundation for more molecular dynamics, experimental and clinical research.