Molecular Docking studies and ADME/T parameter values of a series of Hydroxamate analogues acting as HDACs inhibitors

HDACs are important anticancer drug targets, and their study is currently being actively pursued. A series of HDAC inhibitors were docked to the homology models to understand the similarities and differences between the binding modes, docking analysis was applied to clarify the binding modes between the ligands and the receptor HDAC. The docking studies of some newly designed hydroxamate analogues with HDAC8. The geometry of HDAC-8 was extracted from the Brookhaven PDB (entry code: 1T64,1T67) complex with the irreversible inhibitors TSA and SAHA respectively. A docking protocol using MVD software was developed to predict the interaction of histone deacetylase (HDAC) inhibitors. MVD Tool was employed to generate the docking input files and to analyze the docking results. To validate the use of the MVD, re-docking was performed on the reference compound TSA and SAHA. Molegrow virtual docker successfully reproduced the experimental binding conformations of the reference drugs TSA and SAHA with acceptable RMSD of 0.813849 Å and 0.563832Å followed by algorithm plant score grid and moledock optimizer.