Phytochemical profiling, antimicrobial activity and molecular docking of Dhanwantharam Gulika and Krimisodhini Gulika

Abstract

GC–MS analysis revealed three chromatographic peaks in Dhanwantharam Gulika and eighteen in Krimisodhini Gulika. These yielded three and eighteen best-supported tentative assignments, respectively, together with up to nine and fifty-four total library candidates when alternative spectral matches were included. Dhanwantharam Gulika was predominantly characterised by monoterpenoid/borneol derivatives, which accounted for approximately 93.17% of the total peak area, whereas Krimisodhini Gulika exhibited a diverse phytochemical profile comprising terpenoids, long-chain fatty acids, phenyl propanoids, lactones, esters, and nitrogen-containing compounds, with n-hexadecanoic acid representing 38.18% of the peak area. Both formulations exhibited appreciable antimicrobial activity against the tested microorganisms. Molecular docking against gastric lipase produced a best Glide XP docking score of −4.074 kcal/mol, while the most favourable MM-GBSA binding free energy reached −31.57 kcal/mol among the screened constituents. These computational results indicate moderate predicted ligand–protein interactions and should be considered preliminary, requiring experimental validation.