Deciphering the bioactive potential of Monosis travancorica: Phytochemical profiling, Drug-likeness insights, and Cyclooxygenase-2 targeting docking studies

Abstract

 Bioactive compounds have long been recognized for their therapeutic applications, including curative potential, disease management and drug discovery. This study investigates standard techniques, such as Gas Chromatography-Mass Spectrometry (GC-MS), Fourier Transform Infrared Spectroscopy (FTIR), and in silico analysis, to characterize the phytochemical richness and potential active constituents of the underexplored medicinal plant Monosis travancorica. The results indicated that the qualitative phytochemical profiling exhibited various phytoconstituents present in the extracts. The quantitative estimation demonstrated that the ethanolic extract contains an abundant amount of steroids, followed by flavonoids and phenolic compounds. The FTIR profiling revealed thirteen functional groups, while the GC-MS analysis identified twenty-five bioactive compounds, including lauric acid methyl ester, eugenol, 8-pentadecanone, cis-11-eicosenoic acid, vitamin A palmitate, and sabinene, as major compounds. The in vitro anti-inflammatory activity, as assessed through albumin denaturation and heat-induced hemolysis assays, shows significant potential in a dose-dependent manner, with the drug-likeness and pharmacokinetic traits of the compounds aligning with ADMET properties. Furthermore, the docking analysis targeting cyclooxygenase-2 (COX-2) demonstrated remarkable binding energy towards the proteins. Overall, these analyses suggest that M. travancorica holds the most promise as a potential bioactivity and warrants further investigation.