The activity of of vitexicarpin and artemetin in inhibiting hyperpigmentation: an in silico study

  • I Kadek Rizki Riswana Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia
  • Ni Luh Ari Krisma Anjani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia
  • Ni Made Pitri Susanti Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0003-4010-1378
  • Ni Made Linda Laksmiani Departement of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Bali 80361, Indonesia https://orcid.org/0000-0002-5492-7923
Keywords: artemetin, molecular docking, antihyperpigmentation, vitexicarpin

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.

References

El Howati A, Tappuni A. Systematic review of the changing pattern of the oral manifestations of HIV. J Investig Clin Dent. 2018;9: e12351. https://doi.org/10.1111/jicd.12351

Pulungan A, Soesanti F, Tridjaja B, Batubara J. Vitamin D insufficiency and its contributing factors in primary school-aged children in Indonesia, a sun-rich country. Ann Pediatr Endocrinol Metab. 2021;26: 92-98. https://doi.org/10.6065/apem.2040132.066

Mustika R, Hindun S, Auliasari N. Potensi tanaman sebagai pencerah wajah alami. J Sains Kes. 2020;2: 558-562. https://doi.org/10.25026/jsk.v2i4.233

Wagatsuma T, Suzuki E, Shiotsu M, Sogo A, Nishito Y, Ando H, et al. Pigmentation and TYRP1 expression are mediated by zinc through the early secretory pathway-resident ZNT proteins. Commun Biol. 2023;6: 403. https://doi.org/10.1038/s42003-023-04640-5

Tran JT, Diaz MJ, Rodriguez D, Kleinberg G, Aflatooni S, Palreddy S, et al. Evidence-Based Utility of Adjunct Antioxidant Supplementation for the Prevention and Treatment of Dermatologic Diseases: A Comprehensive Systematic Review. Antioxidants (Basel). 2023;12. https://doi.org/10.3390/antiox12081503

Shah S, Dhanani T, Kumar S. Comparative evaluation of antioxidant potential of extracts of Vitex negundo, Vitex trifolia, Terminalia bellerica, Terminalia chebula, Embelica officinalis and Asparagus racemosus. Innpharmacotherapy. 2013;1: 44-53.

Kemenkes RI. Farmakope Herbal Indonesia, Edisi 2. Jakarta: Kemenkes RI; 2017.

Zhang B, Liu L, Zhao S, Wang X, Liu L, Li S. Vitexicarpin acts as a novel angiogenesis inhibitor and its target network. Evid Based Complement Alternat Med. 2013;2013: 278405. https://doi.org/10.1155/2013/278405

Cao Y, Xie L, Liu K, Liang Y, Dai X, Wang X, et al. The antihypertensive potential of flavonoids from Chinese Herbal Medicine: A review. Pharmacol Res. 2021;174: 105919. https://doi.org/10.1016/j.phrs.2021.105919

Choudhuri S, Yendluri M, Poddar S, Li A, Mallick K, Mallik S, et al. Recent Advancements in Computational Drug Design Algorithms through Machine Learning and Optimization. Kinases and Phosphatases. 2023;1: 117-140. https://doi.org/10.3390/kinasesphosphatases1020008

Arwansyah A, Ambarsari L, Sumaryada TI. Simulasi Docking Senyawa Kurkumin dan Analognya Sebagai Inhibitor Reseptor Androgen pada Kanker Prostat. Current Biochemistry. 2014; https://doi.org/10.29244/cb.1.1.11-19

Published
2023-12-31
How to Cite
Riswana, I. K. R., Anjani, N. L. A. K., Susanti, N. M. P., & Laksmiani, N. M. L. (2023). The activity of of vitexicarpin and artemetin in inhibiting hyperpigmentation: an in silico study. Pharmacy Reports, 3(1), 57. https://doi.org/10.51511/pr.57