Authors : Medha Kharat

Volume/Issue : Volume 10 - 2025, Issue 11 - November

Google Scholar : https://tinyurl.com/3ma7bk78

Scribd : https://tinyurl.com/z73pmzpb

DOI : https://doi.org/10.38124/ijisrt/25nov1247

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Abstract : Molecular docking is a widely used computational technique that models how ligands interact with protein targets, offering quantitative and qualitative information on binding affinity. It is a major component of Computer-Aided Drug Design (CADD), which plays a crucial role in modern drug discovery. CADD can be classified into Structure-Based Drug Design (SBDD), where docking is a primary tool, and Ligand-Based Drug Design (LBDD), which leverages information from known active compounds. Molecular docking makes it easier to identify and optimize medicinal medicines logically by accurately modeling ligand-protein interactions. Vitiligo is a chronic depigmenting disorder characterized by melanocyte loss due to oxidative stress and immune-mediated damage. In this study, selected ligands, including repurposed drugs and melanogenesis modulators, were evaluated against JAK1 and JAK2 using AutoDock 4. The docking results demonstrated strong and stable interactions, suggesting that compounds such as Ruxolitinib and Tofacitinib (JAK1 inhibitors) and other JAK2-targeted agents may serve as promising candidates for vitiligo therapy.

Keywords : Drug Design, CADD, Molecular Docking, Autodock, Binding Energy, JAK1, JAK2, Fedratinib, Ruxolitinib, Tofacitinib, Baricitinib.

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