The Biobrio 13(1 & 2), 2026

Comprehensive GC-MS profiling and in silico ADMET evaluation of phytoconstituents from Meyna spinosa leaves: Chemical diversity, drug-likeness, and pharmacokinetic insights

Rimjhim Sheel, Pashupati Yadav, Vivek Raj, Swati Priya & Abhinav Chauhan

ABSTRACT:

Meyna spinosa is a traditionally used medicinal plant with limited scientific characterization of its phytochemical and pharmacokinetic properties. In this study, GC-MS analysis of methanolic leaf extract revealed nineteen bioactive constituents, primarily comprising fatty acids, sterols, triterpenoids, lipid esters, and nitrogen-containing heterocycles. Oleic acid, oleamide, and α - linolenic acid were identified as major compounds based on peak area distribution. To evaluate their therapeutic potential, a comprehensive in silico ADMET and drug-likeness assessment was performed. The results indicated that fatty acids and methyl esters exhibit favorable pharmacokinetic properties, including high intestinal absorption, moderate solubility, and acceptable drug-likeness profiles. In contrast, sterols and triterpenoids demonstrated poor aqueous solubility, high lipophilicity, extensive plasma protein binding, and multiple violations of established drug-likeness rules, despite their strong pharmacodynamic relevance. CYP3A4 was identified as the primary metabolic enzyme for most compounds, with selective inhibitory interactions observed in specific molecules, suggesting potential herb-drug interaction risks. Toxicity predictions indicated an overall safe profile, although isolated compounds such as 9- methylcarbazole showed potential mutagenic liability. Overall, the study highlights a dual pharmacokinetic-pharmacodynamic framework within Meyna spinosa, where fatty acids support systemic bioavailability while sterols and triterpenoids contribute to biological potency. These findings provide a scientific basis for further experimental validation and formulation optimization of this medicinal plant.

Keywords:    

Meyna spinosa, GC-MS analysis, phytochemicals, ADMET profiling, in silico Pharmacokinetics, drug-likeness, molecular docking precursors, sterols, fatty acids, Triterpenoids,

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