IN SILICO STUDY OF 12 PHYTOSTEROL COMPOUNDS IN MORINGA (MORINGA OLEIFERA LAMK.) SEED OIL ON 5Α-REDUCTASE ENZYME INHIBITION ACTIVITY AS ANTI-ALOPECIA

Authors

  • YULIUS BAKI KORASSA Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Padjadjaran University, St. Raya Bandung Sumedang, Km, 21 Jatinangor 45363, Pharmacy Study Program, Health Polytechnic of Ministry of Health, St. Piet A. Tallo, Liliba, Kupang, East Nusa Tenggara
  • NYI MEKAR SAPTARINI Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Padjadjaran University, St. Raya Bandung Sumedang, Km, 21 Jatinangor 45363
  • RESMI MUSTARICHIE Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Padjadjaran University, St. Raya Bandung Sumedang, Km, 21 Jatinangor 45363
  • RINI HENDRIANI Department of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy, Padjadjaran University, St. Raya Bandung Sumedang, Km, 21 Jatinangor 45363
  • PUTRA JIWAMURWA PAMA TJITDA Pharmacy Study Program, Health Polytechnic of Ministry of Health, St. Piet A. Tallo, Liliba, Kupang, East Nusa Tenggara

DOI:

https://doi.org/10.22159/ijap.2022.v14s4.OP11

Keywords:

Moringa oleifera Lamk, Ergostadienol, 5α-reductase, Anti-alopecia

Abstract

Objective: This study aimed to determine the interaction of 12 phytosterol compounds in moringa seed oil to the 5α-reductase enzyme (PDB code: 7BW1) as anti-alopecia by in silico.

Methods: The research was conducted using a molecular docking approach using autodock Tools 1.5.6. Data analysis was carried out by looked at the binding affinity values ​​and inhibition constants (Ki) of 12 phytosterol compounds, as well as visualization of amino acid interactions using Biovia Discovery Studio 2021.

Results: 12 Phytosterol compounds had the potential to be a candidate for anti-alopecia medicines based on in silico test simulations using auto dock with high binding affinity values ​​in the range of-11.47 to-12.76 kcal/mol and stable inhibition constants in the range of 1.87. nM–4.30 nM involving hydrogen bonds with Arg179, Tyr178, Arg105, Arg114, Ser177, Tyr98, Glu57, and Tyr91 amino acids.

Conclusion: Ergostadienol compound in moringa seed oil was predicted to be a better anti-alopecia on the inhibition of 5α-reductase enzyme with binding energy value was-11.60 kcal/mol, inhibition constant was 3.17 nM and interaction of amino acid residues on the inhibition of 5α-reductase enzyme was similar with native finasteride ligands namely Glu57 and Tyr91.

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Published

26-11-2022

How to Cite

KORASSA, Y. B., SAPTARINI, N. M., MUSTARICHIE, R., HENDRIANI, R., & TJITDA, P. J. P. (2022). IN SILICO STUDY OF 12 PHYTOSTEROL COMPOUNDS IN MORINGA (MORINGA OLEIFERA LAMK.) SEED OIL ON 5Α-REDUCTASE ENZYME INHIBITION ACTIVITY AS ANTI-ALOPECIA. International Journal of Applied Pharmaceutics, 14(4), 49–57. https://doi.org/10.22159/ijap.2022.v14s4.OP11

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