Anti-Inflammatory Potential of Anisomeles malabarica (L.): Integrated Phytochemical, ADMET and Molecular Docking Analysis Targeting IL-6

In this study, phytochemical analysis of Anisomeles malabarica (L.) led to the identification of 25 bioactive compounds. The presence of key secondary metabolites including flavonoids, alkaloids, terpenoids, tannins, steroids, anthraquinones and phenols was confirmed, highlighting the plant’s rich pharmacological profile. Among various extracts tested, the ethanol extract exhibited the most significant anti-inflammatory activity, suggesting its potential for further pharmacological and therapeutic exploration. The bioactive compounds that satisfied Lipinski's rule of five were isolated and subjected to further evaluation. Their physico-chemical properties, toxicity profiles, and drug-likeness were predicted using in silico ADMET analysis tools. Molecular docking studies demonstrated strong binding affinities of several compounds toward Interleukin-6 (IL-6), a key pro-inflammatory cytokine implicated in the pathogenesis of rheumatoid arthritis, suggesting their potential as therapeutic agents for inflammatory disorders. When compared to control tofacitinib (-6.17 Kcal/mol), bioactive compounds such as dinaphthofuran (-9.48 Kcal/mol) and isoxazole[4,3-a]phenazine,1-phenyl (-9.07 Kcal/mol) have shown a substantial binding affinity to Interleukin-6, making them potentially useful for anti-inflammatory therapeutics. RBC membrane stabilization assays showed concentration-dependent protection against hypotonic-induced haemolysis, supporting the extract’s ability to prevent cellular damage and inflammation. Overall, A. malabarica leaf extracts demonstrated significant anti-inflammatory potential, with dinaphthofuran and isoxazolo[4,3-a]phenazine,1-phenyl identified as lead candidates for further drug development targeting rheumatoid arthritis.
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