Investigation of the physico-chemical interaction of ct-DNA with Anticancer Glycine Derivative of Pt-complex by applying docking and MD simulation methods and multi-spectroscopic techniques

The interaction of tertpentyl glycine derivative of platinum complex with ct-DNA was studied by applying diverse spectroscopic methods (UV-vis and fluorescence quenching method, kinetic reaction, circular dichroism (CD), thermal denaturation); also, computational studies (including molecular docking and molecular dynamic (MD) simulation) were carried out in this research. The Stern-Volmer quenching constants for the Platinum complex were calculated, thus revealing that Pt-complex had interaction with ct-DNA the static fluorescence quenching. The results obtained by UV-Vis absorbance, circular dichroism and fluorescence techniques demonstrated that the glycine derivative of platinum complex in ct-DNA was induced by the binding of Platinum complex, thus leading to some changes in its structure. The kinetic parameters of the interaction were investigated as well, which displayed a second-order kinetic. The empirical results were obtained and compared with those achieved by the molecular docking and MD simulation. Further, the docking and molecular dynamics simulation results showed that the cisplatin-glycine derivative could have binding to ct-DNA, and hydrophobic interactions played a major role in stabilizing the complex. Therefore, the glycine derivative of the platinum complex can act as an anti-cancer agent. (C) 2022 Elsevier B.V. All rights reserved.