Molecular Docking of Active Compounds from Centella asiatica, Coenzyme Q10, and Ethyl Ascorbic Acid Targeting Tyrosinase Enzyme for Skin Brightening Applications

Josephine, Josephine and Aryani, Ni Luh Dewi and Kesuma, Dini (2025) Molecular Docking of Active Compounds from Centella asiatica, Coenzyme Q10, and Ethyl Ascorbic Acid Targeting Tyrosinase Enzyme for Skin Brightening Applications. Jurnal Pendidikan Penelitian IPA, XI (10). pp. 1-7. ISSN 2407-795X (Submitted)

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Abstract

Tyrosinase is a key enzyme responsible for melanin biosynthesis, and its overactivity contributes to hyperpigmentation disorders. The need for safer and more effective skin-brightening agents has encouraged the exploration of natural and antioxidant-based compounds. This study aimed to evaluate the in silico inhibitory potential of active compounds from Centella asiatica, Coenzyme Q10 (CoQ10), and Ethyl Ascorbic Acid (EAA) against tyrosinase. Molecular docking was performed using Molegro Virtual Docking 7.0 with the crystal structure of tyrosinase (PDB ID: 2Y9X). Binding affinity was assessed based on rerank score, hydrogen bonding, and steric interaction analysis. The results demonstrated that 3-O-ethyl ascorbic acid exhibited the strongest binding affinity (−66.73 kcal/mol), followed by asiatic acid (−36.92 kcal/mol) and 2-O-ethyl ascorbic acid (−34.30 kcal/mol). Key interactions involved hydrogen bonds and steric interactions within the active site of the enzyme, suggesting potential interference with catalytic residues. These findings indicate that the tested compounds possess promising anti-tyrosinase activity and may serve as potential candidates for skin-brightening formulations. However, further in vitro and in vivo studies are required to validate their biological activity.

Item Type:	Article
Uncontrolled Keywords:	Tyrosinase, Molecular Docking, Centella asiatica, Coenzyme Q10, Ethyl Ascorbic Acid
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Faculty of Pharmacy > Department of Pharmacy
Depositing User:	JOSEPHINE
Date Deposited:	09 Sep 2026 04:20
Last Modified:	09 Sep 2026 04:20
URI:	http://repository.ubaya.ac.id/id/eprint/51228

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