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Anjani, Ni Luh Ari Krisma
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Biochemistry, Genetics & Molecular Biology Chemistry Health Professions Immunology & microbiology Medicine & Pharmacology

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The activity of of vitexicarpin and artemetin in inhibiting hyperpigmentation: an in silico study Riswana, I Kadek Rizki; Anjani, Ni Luh Ari Krisma; Susanti, Ni Made Pitri; Laksmiani, Ni Made Linda
Pharmacy Reports Vol. 3 No. 1 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.57

Abstract

Hyperpigmentation, characterized by increased skin darkening, is primarily attributed to augmented melanin production, often exacerbated by UV ray exposure. Inhibiting melanogenesis enzymes, such as tyrosinase, tyrosinase-related protein 1, and d-dopachrome tautomerase, is a recognized strategy for managing hyperpigmentation. Flavonoid compounds, namely vitexicarpin and artemetin, have emerged as potential antihyperpigmentation agents. This study explores the inhibitory capabilities of vitexicarpin and artemetin on melanogenesis enzymes through in silico molecular docking. The process involved optimization of test compounds using HyperChem 8, target protein preparation with Chimera 1.11, method validation, and docking employing AutoDockTools 1.5.6, which integrates Autodock4 and Autogrid4 programs. The validity of the molecular docking method was confirmed with an RMSD value of ≤3 Å. The findings demonstrate that vitexicarpin and artemetin exhibit higher affinity towards tyrosinase, tyrosinase-related protein 1, and d-dopachrome tautomerase than the native ligands. Interaction models between the compounds and target proteins include hydrogen bonds, Van der Waals forces, hydrophobic interactions, and electrostatic bonds, with the most visually identifiable hydrogen bonds. These results suggest that vitexicarpine and artemetin have promising potential as antihyperpigmentation agents by inhibiting melanogenesis enzymes, as evidenced by the molecular docking approach.
In silico molecular docking of luteolin as a potential antihyperpigmentation agent Putri, Lucienne Agatha Larasati Nugraha; Anjani, Ni Luh Ari Krisma; Laksmiani, Ni Putu Linda; Susanti, Ni Made Pitri
Pharmacy Reports Vol. 3 No. 1 (2023): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.61

Abstract

Excessive melanin synthesis, often triggered by overexposure to UV rays, is catalyzed by melanogenesis enzymes such as tyrosinase, tyrosinase-related protein 1, and D-dopachrome tautomerase. Derived from natural sources, the flavonoid compound luteolin is explored for its antihyperpigmentation potential. This study assesses luteolin’s efficacy as an antihyperpigmentation agent by analyzing its affinity and bond interactions with melanogenesis enzymes through an in silico approach. Molecular docking, facilitated by HyperChem 8 for test compound optimization and Chimera 1.11.1 for protein preparation, alongside method validation and docking with AutoDockTools 1.5.6, established the protocol’s validity with an RMSD value of ≤3 Å. Docking results reveal luteolin's higher affinity for the target proteins compared to native ligands, with binding energies of -5.63 kcal/mol for tyrosinase, -6.18 kcal/mol for tyrosinase-related protein 1, and -6.54 kcal/mol for D-dopachrome tautomerase. The interaction between luteolin and these proteins involves hydrogen, hydrophobic, electrostatic, and Van der Waals bonds, with amino acid residues His61, Lys129, Arg132 (tyrosinase); His192, His224, Val89 (tyrosinase-related protein 1); and Ile64, Asn73 (D-dopachrome tautomerase) participating in hydrogen bond formation. These findings suggest luteolin’s significant potential as an antihyperpigmentation agent by inhibiting melanogenesis enzymes.
Co-Authors Laksmiani, Ni Made Linda Ni Made Pitri Susanti Ni Putu Linda Laksmiani Putri, Lucienne Agatha Larasati Nugraha Riswana, I Kadek Rizki