3 years ago

Correct Modeling of Cisplatin: a Paradigmatic Case

Correct Modeling of Cisplatin: a Paradigmatic Case
Nicola Tasinato, Vincenzo Barone, Cristina Puzzarini
Quantum chemistry is a useful tool in modern approaches to drug and material design, but only when the adopted model reflects a correct physical picture. Paradigmatic is the case of cis-diaminodichloroplatinum(II), cis-[Pt(NH3)2Cl2], for which the correct simulation of the structural and vibrational properties measured experimentally still remains an open question. By using this molecule as a proof of concept, it is shown that state-of-the-art quantum chemical calculations and a simple model, capturing the basic physical flavors, a cis-[Pt(NH3)2Cl2] dimer, can provide the accuracy required for interpretative purposes. The present outcomes have fundamental implications for benchmark studies aiming at assessing the accuracy of a given computational protocol. Two are needed for a valid prediction: A dimer of cis-[Pt(NH3)2Cl2] as a quantum chemical model for cisplatin provides the first quantitative agreement with experiment for structural and vibrational properties. This result indicates that a reliable in silico drug design requires a model capturing the essential physical picture of the system and a proper theoretical protocol.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/anie.201707683

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