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E-Pharmacophore and virtual screening reveal Apium graveolens as a therapeutic prospect for vitiligo

Year: 2025

Type: article

Abstract: Vitiligo is a skin depigmentation disorder resulting from an autoimmune response targeting melanocytes. A polygenic and multifactorial skin disease, which caused by association of oxidative stress, autoimmune, genetics, neurological system dysfunction. PTPN22 gene polymorphisms are major risk factors for vitiligo. Studying these polymorphisms will help us to understand the genetics of the autoimmune pathophysiology of vitiligo. Through computational approaches, this study aimed to identify novel lead molecules against PTPN22. E -Pharmacophore generation and virtual screening approaches were used to identify novel lead molecules. Pharmacokinetic analyses and Molecular Dynamic Simulations were used to validate the efficacy and binding affinity of the lead compounds. E -Pharmacophore based virtual screening was performed based on the generated hypothesis (AARR) for 811 compounds from nine Indian medicinal plants that were reported for dermal care. The top 20 leads were obtained based on the fitness scoring function, which was screened using structure-based methods. From the top 20 leads, 3 hits were selected based on their pharmacokinetic properties. The top three hits were belonging to the same plant, namely Apium graveolens . Hence, the identified compounds from Apium graveolens can be a possible therapeutic option for PTPN22 associated vitiligo as well as other auto immune diseases. Workflow of the study. • PTPN22 is associated with vitiligo as well as other autoimmune disease. • PTPN22 antagonists may prevent the activation of immune cells against melanocytes. • Apium graveolens compounds have potential binding affinity for PTPN22.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2025.102610