Bioactive metabolites of edible mushrooms efficacious against androgenic alopecia: Targeting SRD5A2 using computational approach

Androgenic alopecia (AGA), scalp hair loss, occurs due to the hyperactivity of steroid 5α-reductase2 (SRD5A2), which metabolizes testosterone into 5α-dihydroxytestosterone. Finasteride, an FDA-approved drug producing many side effects, is a commonly used competitive inhibitor for SRD5A2 treat AGA. As number mushroom species have been patients having loss problems since ancient times, in present paper, bioactive metabolites mushrooms were computationally screened assess inhibitory properties and compared with Finasteride. A virtual screening approach conjunction molecular dynamics simulation MMPBSA methods has applied identify potential inhibitors against SRD5A2. SwissADME tool AutoDock Vina screen library 152 metabolites. All MD simulations carried out using GROMACS 5.1.4 suite GROMOS96 43a1 force field. The stability SRD5A-ligand complexes was determined terms RMSD, RMSF, Rg, SASA, hydrogen bonding. binding energy calculated MMPBSA. Virtual studies revealed that metabolites, three bioactives, i.e., Zhankuic acid (−11.5 kcal/mol), Sterenin M (−10.4 Melleolide K (−10.2 Finasteride least are These molecules also exhibited stable interaction during simulation. This study will pave way experimental evaluation validation medicinal potentials compounds androgenic alopecia.