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


Affiliations
1 Pharmaceutical Analysis and Medicinal Chemistry Department, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang,, Indonesia
2 Pharmaceutical Department, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang,, Indonesia
3 Faculty of Pharmacy, Universitas Halu Oleo, Kendari,, Indonesia
4 Department of Pharmacy, Universitas Mandala Waluya, Kendari,, Indonesia
     

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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.

Keywords

Alopecia, Androgen receptor, In silico, Petrocelinum crispum.
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  • In Silico Prediction of Metabolite in Petroselinum Crispum in Inhibiting Androgen Receptor as Treatment for Alopecia

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Authors

Silviana Hasanuddin
Pharmaceutical Analysis and Medicinal Chemistry Department, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang,, Indonesia
Dolih Gozali
Pharmaceutical Department, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang,, Indonesia
Muhammad Arba
Faculty of Pharmacy, Universitas Halu Oleo, Kendari,, Indonesia
Dwi Syah Fitra Ramadhan
Department of Pharmacy, Universitas Mandala Waluya, Kendari,, Indonesia
Resmi Mustarichie
Pharmaceutical Analysis and Medicinal Chemistry Department, Faculty of Pharmacy, Universitas Padjadjaran, Sumedang,, Indonesia

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.

Keywords


Alopecia, Androgen receptor, In silico, Petrocelinum crispum.

References