Computational study on the mechanisms of action of the potential anticancer drug trans-isopropylaminedimethylaminedichloroplatinum (trans-IPADMADP) and its cis isomer with DNA purine bases

► The DNA binding modes of a novel trans platinum anticancer drug with two aliphatic amines. ► The trans reactant complexes (or isolated reactants) can generate trans/cis-monoadducts. ► Reaction barriers of the trans platinum anticancer agent are compared with that of cisplatin.