Aquantum chemistry description of drug-dna interaction: theoretical approach

Anticancer and anti-tumor effects of the Saffron have been studied extensively during the recent years. It has been reported that saffron carotenoids excite the cell death process and prevent rapid growth ofthe cancer cells. In this research, we have investigated the interactions of the Crocetin- DNA, theoretically. The structures were optimized in the presence of water and the solvent-solute interactionswere investigated using the conductor-like polarizable continuum model (CPCM). For investigation of the electronic charge distribution, donor-acceptor interactions and hydrogen bond formation betweenthe crocetin and DNA in the Crocetin-DNA complex, natural bond orbital (NBO) analysis was applied. In order to include the dispersion interactions in the Crocetin-DNA complex, van der Waals correction has been applied. Finally, the topological properties such as electron density, kinetic and potential energy densities, electron location function (ELF) and localized orbital locator (LOL) were calculated based on the quantum theory of atoms in molecules analysis using the MultiWFN 3.1.Average values of 0.3 au and zero for the electron densities of the H….O bonds for DNA and complex, obtained by Quantum theory of atoms in molecules (QTAIM), means that the origin of DNA instability after complexation may be related to the H-bond denaturation by Crocetin. The results shows that, anticancer origin of the Crocetin can be correlated with the corresponding van der Waals and hydrogen bonding interactions. We hope that this type of study is a reasonable platform for discovering the unknown aspects of the mechanisms governing in drug-DNA interaction

Keywords:

Gene and Cancer , Nutrition and Cancer , Cancer Treatment and Management , Targeted Cancer Therapy , Drugs and Cancer