In silico prediction of metabolite in petroselinum crispum in inhibiting androgen receptor as treatment for alopecia Hasanuddin Silviana1,4,*, Gozali Dolih2, Arba Muhammad3, Ramadhan Dwi Syah Fitra4, Mustarichie Resmi1 1Pharmaceutical Analysis and Medicinal Chemistry Department Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia 2Pharmaceutical Department Faculty of Pharmacy, Universitas Padjadjaran, Sumedang, Indonesia 3Faculty of Pharmacy, Universitas Halu Oleo, Kendari, Indonesia 4Department of Pharmacy, Universitas Mandala Waluya, Kendari, Indonesia *Corresponding Author E-mail: silviana.hasanuddin@gmail.com
Online published on 14 June, 2022. 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. Top Keywords Alopecia, Androgen receptor, In silico, Petrocelinum crispum. Top |