Molecular modeling of platinum (IV) complex as new drugs for anticancer chemotherapy

Molecular modeling through theoretical calculation have been done to synthesis a new drugs for anticancer chemotherapy. Complex of (bis((4methoxy -4oxobutanoyl) oxy) bis methoxy amine )platinum (IV) chloride have been modeled synthesis as Prodrug molecule theoretically using density functional theory, DFT, B3LYP/LanL2DZ at level of theory. Geometry optimization have been calculated for all chemical species that’s participate in the modulation. Energetic properties and all other characteristics properties have been calculated to estimate the general features of complex reactivity and stability toward the biochemical reactions. They found that total energy value of geometry optimized structure equal to -1482.398 a.u. The reactivity measurement by energy gap value 0.01141 kCal mol. Prodrug molecule have positive value of imaginary frequency, evidence for their stable complex is achieved through calculus of vibrational transition spectrum. Electronic transition calculation gave a clear view about the nature of chemical bonding and back donation of ligands.