Chemical reactivity study of anew suggested Chemotherapy agent using DFT

Abstract

Cisplatin is ([PtCl2(NH3)2] ( CDDP) or its antitumor properties, including the treatment of various solid tumor's). Clinical use of CDDP confirmed for different kind of cancer have been treated, including usage of complexes as Sb (antiprotozoal), Bi (antiulcer), Au (antiarthritic), Fe (antimalarial), Ag (antimicrobial) and Pt (anticancer) in the treatment of different drugs. Materials and methods: This study was involve Our new suggested chemotherapy agent is diaminobis((methylthio)oxy)platinum(VI)chloride (DMOP) complex. The agent has been described to be as effective anticancer therapy, the investigation is carried by a method of DFT based on B3LYP and LANL2DZ basis set. Suggested transition states formation of DMOP (II) complex(square planer) with purine bases(guanine and adenine) are studied by DFT/B3LYP method. Results:The energy gap 0.02632 kCal.Mol-1 is small value of indicate of high chemical reactivity for DMOP complex. Gibbs free energy of DMOP (IV) conversion into DMOP (II) is -14.92823 kCal.Mol-1. The reaction is most probable of the complex with guanine bases than adenine bases by total energy value equal to -792.613k Cal mol-1. The compounds formation of guanine bases with a platinum complex is the most probably than other suggested states by ZPE value equal to113.326 kCal mol-1.