Quantum mechanical approaches and molecular docking analysis of platinum metal-based anticancer drugs Lobaplatin and Heptaplatin targeting cancer DNA - a comparative analysis

Abstract

The structural analysis and chemical reactivity of Lobaplatin and Heptaplatin were done using Spectral analysis, NBO analysis, and Global Chemical Reactivity and HOMO-LUMO values obtained using Density functional theory(DFT). Molecular Docking studies were performed for the drug compounds with DNA structure, Lung cancer, Gastric cancer, and Ovarian cancer cell structures. The obtained binding affinity results were compared and can be concluded that Hepataplatin shows the Lowest binding energy values with DNA structure followed by Lobaplatin than cisplatin and Lobaplatin shows good docking affinity towards Cancer cell structure comparatively. Lobaplatin and Heptaplatin were found to be highly interactive anticancer drug compounds.