Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors
Neutral hydroxamic acids (HAs) are energetically favorable for class I HDACs. Classical tautomers of HAs exhibit monodentate coordination with the zinc metal. MM-GBSA calculation breaks down for deprotonated states of HAs.
quantum polarized ligand docking protonation histone deacetylase inhibitors mm-gbsa quantum mechanics/molecular mechanics binding free energies