IN SILICO DISCOVERY OF PROMISING JA K1 INHIBITORS FOR VITILIGO FROM PLANT-DERIVED PHYTOCHEMICALS: A COMBINED ADMET AND MOLECULAR DOCKING STUDY

Abstract

The non-receptor tyrosine-protein kinase family member Janus ( Kinase 1 JAK 1 ) is essential for several biological processes, including cell survival, cell-cell adhesion cell differentiation, and cytoskeleton remodelling. JAK1, which is present in high concentrations in autoimmune illnesses such as Vitiligo, Rheumatoid Arthritis as well as tumours such oesophageal, lung„ and bladder cancers, offers itself as a prospective target for therapeutic approaches. A virtual screening method was used in this study to find possible JAK1 inhibitors in the IMPPAT database. Following the Lipinski rule of five, substances were first filtered according to their physicochemical characteristics. To find promising hits that were both non-toxic and had advantageous properties, binding affinity calculations, PAINS filter application, ADMET analysis, and PASS analysis were then carried out. Two particular substances from the plant-based database (IMPPAT) are berberine and dehydroaporheine, showed notable affinity and specific interaction with JAK1. It will be suggested that berberine and dehydroaporheine further investigated in in vitro and in vivo settings to determine their potential as anticancer and antiviral treatments based on the findings of this study. Their particular interaction with JAK1 emphasises their potential as targeted treatments for autoimmune and cancerous conditions.