<i>In silico</i>design of novel benzohydroxamate-based compounds as inhibitors of histone deacetylase 6 based on 3D-QSAR, molecular docking, and molecular dynamics simulations
Han Chu, Qingxiu He, Juan Wang, Yong Hu, Yuanqiang Wang, Zhihua Lin
Abstract
<italic>In silico</italic>design of benzohydroxamate-based selective HDAC6 inhibitors.
Topics & Concepts
ChemistryIn silicoQuantitative structure–activity relationshipHistone deacetylaseMolecular dynamicsDocking (animal)StereochemistryComputational biologyHistoneComputational chemistryBiochemistryDNAMedicineGeneNursingBiologyHistone Deacetylase Inhibitors ResearchProtein Degradation and InhibitorsClick Chemistry and Applications