Active Anti-Alopecia Chemical Identification of Merremia Peltata Leaves and Computational Study Toward Androgen Receptor Using Molecular Docking and Molecular Dynamic Simulation

The study investigated the anti-alopecia properties of Merremia peltata leaf extract, a plant used in Sulawesi for treating baldness. The extract was tested on rabbits and fractionated into five parts (F1-F5). The results showed that fractions F2 and F3 had a better effect on hair growth than the positive control. The compound bufotalinin, identified from the LC-MS analysis, had a strong binding energy to the receptor in the molecular docking interaction study (-5.99 kcal/mol compared to -4.8 kcal/mol for minoxidil). Molecular dynamics simulation analysis showed that bufotalinin has good affinity for androgen receptors. The ADME-Tox prediction for bufotalinin showed good results for the parameters of skin permeability, absorption, and distribution. Therefore, bufotalinin, a steroid compound, is a potential androgen receptor antagonist and could be useful in the treatment of alopecia.