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Computational Studies: Cisplatin

  1. Yogita Mantri,
  2. Mu-Hyun Baik

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0388

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Mantri, Y. and Baik, M.-H. 2011. Computational Studies: Cisplatin. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. Indiana University, Bloomington, IN, USA

Publication History

  1. Published Online: 15 DEC 2011


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


  • cisplatin;
  • cisplatin–DNA interactions;
  • platinum anticancer drugs;
  • DNA-binding drugs;
  • molecular modeling;
  • molecular dynamics;
  • density functional theory;
  • QM/MM