Title

Molecular docking analysis of tyrosinase with compounds from poly-herbal formulation for vitiligo treatment

Authors

Karpagambal Ramamoorthy^1,*, Manjari Venkatraman^1,*, Abarna Balasubramani¹, Raghavi Marimuthu¹, Kalaivanan Karuppan² & Nithyashree Murugappa³

Affiliation

¹Department of Nanju Maruthuvam, National Institute of Siddha, Chennai - 600047, Tamil Nadu, India; ²Department of Siddha Medicine, Government Primary Health Centre, Tiruvannamalai, Tamil Nadu, India; ³Department of Siddha Medicine, BSMS – II Professional, Nandha Siddha Medicial College and Hospital, Pitchandipalayam, Erode - 638052, Tamil Nadu, India; *Corresponding authors

Email

Karpagambal Ramamoorthy - E - mail: karpagambsms97@gmail.com
Manjari Venkatraman - E - mail: drmanjarimd@gmail.com
Abarna Balasubramani - E - mail: abu.abarna96@gmail.com
Raghavi Marimuthu - E - mail: muthuraghavi92@gmail.com
Kalaivanan Karuppan - E - mail: drkalaimds@gmail.com
Nithyashree Murugappa - E - mail: nithyashree09042004@gmail.com

Article Type

Research Article

Date

Received March 1, 2025; Revised March 31, 2025; Accepted March 31, 2025, Published March 31, 2025

Abstract

Vitiligo is an acquired depigmentary disorder caused by the absence of melanocytes, affecting 0.1% to 2% of the global population, including both adults and children. Therefore, it is of interest to report the molecular docking analysis of tyrosinase (PDB: 1WX3) with compounds from poly-herbal formulation for vitiligo treatment. Analysis shows that the lead bioactive compounds exhibit binding energies ranging from -3.10 Kcal/mol to -7.36 Kcal/mol having 2-6 hydrogen bond interactions with key amino acid residues in the target protein. Beta-sitosterol showed the highest binding affinity (-7.36 Kcal/mol), followed by Orientin (-7.06 Kcal/mol), and other compounds such as masilinic acid, luteolin, glycyrrhizin, corilagin, gallic acid, boeravinone B, and trigonelline. Thus, the phytochemicals in the poly-herbal formulation enhance the activity of the tyrosinase enzyme, supporting melanogenesis, making it a potential treatment for vitiligo.

Keywords

Anti-vitiligo, docking, mookirattai chooranam, siddha formulation, tyrosinase enzyme

Citation

Ramamoorthy et al. Bioinformation 21(3): 369-374 (2025)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.