Amrita Singh

Structure-based discovery of coumarin-derived HDAC2 inhibitor through integrated computational bioassays, steered molecular dynamics, network analysis and SAR

Histone deacetylase 2 (HDAC2) is a promising epigenetic target for cancer therapy; however, the clinical utility of Vorinostat (SAHA) is limited by poor selectivity, toxicity, and inadequate blood–brain barrier (BBB) permeability. A structure–activity relationship (SAR)-guided strategy was employed to identify novel...