Quantum mechanical approaches and molecular docking studies of metal based anticancer drugs cis-Diammine glycolato platinum and Diaminocyclohexane oxalatoplatinum structures

Abstract

The optimized structures and theoretical studies of metal based anticancer drugs Nedaplatin (cis-Diammine glycolato platinum) (CDGP) and Oxaliplatin (Diaminocyclohexane oxalatoplatinum) (DCOP) structures by Density Functional Theory (DFT) method at the B3LYP level with LANL2DZ was applied to investigate the spectroscopic, structural optical properties, conducting properties for the chosen materials, Band Gap was predicted with the help of HOMO-LUMO values. From the calculated parameters of the title compounds CDGP and DCOP shows DCOP found to be highly reactive metal complexed anticancer drug over CDGP. On calculating the site of the lowest binding energy a receptor active site with ligand is done by Ligand-protein docking process. In this study, the difference in the coordinates of ligands and the binding (intermolecular) energy called as Root Mean Square Deviation (RMSD) estimated to estimate the drug-DNA interactions. Molecular docking is the broadly used screening studies in the visualizing of Drug–DNA interaction at an level of atom and drug designing based on structure. Chosen anticancer drugs with their binding affinities to the selected DNA and Drugs potential anticancer behavior were examined, Out of 2 drug compounds screened, CDGP and DCOP, DCOP have shown least binding energies as −6.88 kcal/mol than CDGP as −5.64 kcal/mol and the interactive studies of drug compounds conformations with RMSD values in accordance to crystal structures is less than or equal to 2.00 Å in focusing on the complete DNA structure (large grid box) done using the Autodock software.The compound with most least binding energy value with low inhibition constant found to have good binding affinity towards the DNA structure and the structural properties studied using DFT also shows good chemical reactivity in accordance with the Docking studies.From the results obtained DCOP found to have good chemical descriptors with Good binding affinity than CDGP.Thus DCOP is the best suited for biological molecular target.