Molecular Modeling Study to Propose a New Model of Cisplatin (IV) Complex as chemotherapy for cancer

Abstract

In this paper, a new platinum (IV) complex was designed as a cancer treatment by and study by the Gaussian 09W program, Then the physical properties were calculated by the density functional theory DFT at B3LYP with basis (LanL2DZ) such as the total of the electronic energy, highest occupied molecular orbital  (HOMO) lowest unoccupied molecular orbital (LUMO), Energy gap and other energy properties. ultraviolet - visible (UV) spectrum and the infrared (IR) spectrum, have been used, Thus, effectiveness of the complex and the interactions that can take place inside the human body, also have been studied, then comparing its link with the nitrogenous bases that make up the DNA, then exploring its connection with a small section of the DNA strand. The results showed that the proposed compound achieved chemical hardness similar to cisplatin binding with DNA under the same conditions and using the same method and the same basis rules. However, proposed complex's electrophilicity proposed complex's electrophilicity was less than cisplatin, which indicates its biological effectiveness towards cancer inhibition and the possibility of cancer cells not being resistant to it. The benefit of this study is to suggest new, more stable drugs that can be taken orally and achieve greater effectiveness in inhibiting the DNA of cancer cells.