Shireen Nadhem Saleh

Structure-Based Prioritization of Heterocyclic Candidates Targeting HDAC8 through Molecular Docking, Molecular Dynamics, and ADMET Profiling

The epigenetic target of growing interest in the discovery of anticancer drugs is the histone deacetylase 8 (HDAC8). The paper tested 14 heterocyclic (L1-L14) designs with an integrated computational workflow that included molecular docking, molecular dynamics (MD), ADME profiling and toxicity prediction. The docking o...