Computational Studies: Cisplatin

摘要: Cisplatin is one of the most successful anticancer drugs currently in use. Since discovery its antitumor activity over three decades ago, intense research has been carried out to uncover details cytotoxic and design analogs with fewer side effects. Computational studies have complemented experimental this effort. Much early computational effort was dedicated understanding hydrolysis process cisplatin that leads activated drug. With mounting evidence DNA primary target drug a simultaneous increase computing power, later theoretical aimed explore atomistic cisplatin–DNA interactions. Currently, both quantum mechanical molecular methods are being used study thermodynamics kinetics not only complexes, but also other complexes such as Pt(II)-based analogs, transition metal binding organic molecules. Despite these remarkable achievements, much work still remains be done, experimentally computationally, especially elucidating role repair enzymes modulating agents. Keywords: cisplatin; cisplatin–DNA interactions; platinum drugs; DNA-binding drugs; molecular modeling; molecular dynamics; density functional theory; QM/MM