Discovery of Histone Deacetylase Inhibitor Using Molecular Modeling and Free Energy Calculations.

ABSTRACT: The histone acetylation-deacetylation at lysine regulates the functions of many cellular proteins. An increased expression of HDAC6 can cause an increased amount of deacetylated histones, which leads to an inhibition of gene expression and has been associated with cancer cell proliferation. The present study screened the ZINC database to find novel HDAC6 inhibitors using virtual high-throughput screening techniques. The docking score, free energy, and binding pattern of the complexes were used to select a best ligand for further study. Molecular dynamic simulations, binding interactions, and the stability of docked conformations were investigated. Several parameters that determine protein-ligand interactions, such as root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), r

SUBMITTER: Mishra A 

PROVIDER: S-EPMC9178742 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature