In Silico Structure-Based Drug Design Approach To Evaluate Quercetin And Kaempferol As Dual Inhibitors Of JAK3 Kinase And 5-Alpha Reductase Type II With ADMET Profiling

This study explores the potential of quercetin and kaempferol, two plant-derived flavonoids, as dual inhibitors of JAK3 kinase and 5-alpha reductase type II, which are involved in androgenetic alopecia (AGA). Using molecular docking simulations, quercetin showed the strongest binding affinity to JAK3 kinase, surpassing the reference drug tofacitinib, while both flavonoids demonstrated moderate binding to 5-alpha reductase type II, with finasteride as the reference. Quercetin's in silico ADMET profiling indicated good skin permeability and a favorable safety profile, suggesting its potential for topical application. These findings support further research into these compounds for AGA treatment.