GC-MS Analysis and Molecular Docking Studies of Active Phytochemicals from Medicinal Plants against Malassezia Globosa LIP1 (SMG1) Enzyme

Malassezia globosa LIP1 (SMG1) lipase plays a crucial role in the pathogenicity of M. globosa in dandruff sufferers. In this study, GC-MS analysis of selected medicinal plants was done, and antifungal activity of these identified phytochemicals was checked by molecular docking method against Malassezia globosa LIP1 (SMG1) lipase using AutoDock 4.0. SwissADME tool was used to analyze the absorption, distribution, metabolism, excretion (ADME) of phytoligands. GC-MS showed various phytoconstituents in the Glycyrrhiza glabra extract, including glabridin, 2-propenal, 3-phenyl-eugenol, 4'-O-methylglabridin, hispaglabridin A, stigmast-5-en-3-ol, stigmasta-5,3-dien-7-one, glabrol. Punica granatum extract contains hydroxymethylfurfural, stigmast-5-en-3-ol, 4h-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-, 1,2,3-benzenetriol, d-glucopyranose, 1,6-anhydro- as the major compounds. Among one hundred thirty screened compounds, twenty-one followed Lipinski’s rule of five and were nontoxic in nature. Docking results reveal that among all, β-sitosterol, stigmatsa-5,3-dien- 7-one, glabrol and 22,23-dibromostigmast-5-en-3-yl acetate (DBSA) showed the highest binding affinity with SMG1 i.e. -6.29 kcal/mol, -6.50 kcal/mol, -10.12 kcal/mol and -11.04 kcal/mol respectively as compared to standard inhibitor RHC 80267 (-5.83 kcal/mol). From the results, we conclude that the lead compounds may be used as potential anti-dandruff agents. Plant-based anti-dandruff products are eco-friendly and considered a safe alternative due to their less or negligible side effects.