trans-Platinum anticancer drug AMD443: A detailed theoretical study by DFT-TST method on the hydrolysis mechanism

► A complete mechanistic study of the hydrolysis processes of the sterically hindered novel anticancer drug AMD443, trans-[PtCl2(NH3)(2-picoline)] using DFT. ► Hydrolysis processes of AMD443 were explored by DFT method using two different models; one with a number of explicit solvent molecules and without explicit solvent molecules. ► The importance of the present work is that the difference in hydrolysis rates between the isomeric drugs AMD443 (trans-) and ZD0473 (cis-) is of clinical importance since such differences have direct effect on anticancer activity and cytotoxicity.