THE IDENTIFICATION OF MOLECULAR MECHANISMS FROM BIOACTIVE COMPOUNDS IN Sansevieria trifasciata PLANT AS ANTI-ALOPECIA: In-Silico APPROACH

Abstract

Alopecia is a condition characterized by excessive hair loss. This condition can be caused by various factors, such as heredity, aging, drugs, or lifestyle. This study aims to determine the affinity, stability, and pharmacokinetic profiles of several bioactive compounds from the Sansevieria trifasciata plant as anti-alopecia by applying the In-Silico method. Molecular simulation of forty-nine bioactive compounds was successfully docked to the active site of the androgen receptor (AR). The best compounds 1,2-(dipalmitoyl)-3-O-β-D-galactopyranosylglycerol, Sansevierigenin, and Spirosta-5,25(27)dien-1b,3b-diol-1-O-a-L-rhamnopyranosyl-(1,2)-a-L-arabinopyranoside showed stable results after 100 ns molecular dynamics simulation based on the root mean square deviation (RMSD) and the root mean squared fluctuation (RMSF). The binding free energy calculation using the MM-PBSA method and pharmacokinetic profiles of these three compounds showed satisfactory results compared to the minoxidil.