In Silico Prediction of Metabolite in Petroselinum Crispum in Inhibiting Androgen Receptor as Treatment for Alopecia

Abstract

Introduction: Alopecia is a hair loss that occur continuously and may occur in men, women and children. The causes of alopecia, including the use of cosmetics, medication, stress, postpartum period, hormonal disorders, and scalp infection. The purpose of this research is to determine the compounds contained in Petroselinum crispum that have the potential as antialopecia agents by predicting ligand-receptor binding and binding modes, predicting ADME by using Lipinski's rule, and also comparing the effectiveness with native ligand and minoxidil. Methodology: The process starts with protein and ligand structure preparation, then docking using Autodock Vina. Afterward, analyzed and visualized of the ligands docking, and predicted the ADME according to lipinski's rules using SwissADME and toxicity using PASS predistion. Result: There were 24 compounds found in Petroselinum crispum. Molecular docking simulation showed that six compounds had better binding affinities than minoxidil. Based on the results of prediction of ADMET values using the Lipinski rule and PASS Prediction, compound that are thought to have good activity is (+)–Marmesin compared to minoxidil. Conclusion: (+)–Marmesin to have better interactions with the androgen receptor, but not better than native ligands. thus, (+)–Marmesin can be used as antialopecia agents alternative terapy.