Rational design of selective HDAC2 inhibitors for liver cancer treatment: computational insights into the selectivity mechanism through molecular dynamics simulations and QM/MM calculations
Ye Yang, Baichun Hu, Yi Yang, Kaihua Gong, Huibin Wang, Qi Guo, Xinjie Tang, Yujuan Li, Jian Wang
Abstract
ions through the terminal hydroxamic acid group. In summary, our data comprehensively elucidate the selectivity mechanism towards HDAC2 over HDAC8, which would guide the rational design of selective HDAC2 inhibitors for liver cancer treatment.
Topics & Concepts
Molecular dynamicsRational designQM/MMSelectivityMechanism (biology)Computational chemistryChemistryMaterials scienceNanotechnologyPhysicsBiochemistryCatalysisQuantum mechanicsHistone Deacetylase Inhibitors ResearchProtein Degradation and InhibitorsPeptidase Inhibition and Analysis