Cisplatin interaction with amino acids cysteine and methionine from gas phase to solutions with constant pH

Interdisciplinary Sciences, Computational Life Sciences
Tomáš Zimmermann, Jaroslav V Burda

Abstract

This work is focused on the computational studies of reactions of hydrated forms of cisplatin with sulphur-containing amino acids cysteine and methionine. First, the appropriate model for solvation of the examined complexes was searched for. The suggested procedure employs the B3LYP density functional, 6-311++G(2df,2pd) basis set with Stuttgart-Dresden pseudopotentials on heavy atoms, the D-PCM solvation model and the UAKS cavity which uses more realistic NPA partial charges instead of formal partial charges for platinum ligands. In the second part this model is applied to the evaluation of the Legendre transformed reaction Gibbs free energy of cisplatin with cysteine and methionine in solution at constant pH.

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Citations

Apr 9, 2020·Frontiers in Pharmacology·Jiabei ZhouLushan Yu
Nov 13, 2012·Acta Crystallographica. Section F, Structural Biology and Crystallization Communications·Simon W M TanleyJohn R Helliwell
May 1, 2014·Structural Dynamics·Simon W M Tanley, John R Helliwell
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Walaa AlharbiAli Alsalme
Oct 23, 2015·Journal of Inorganic Biochemistry·Vania CalandriniPaolo Carloni
Jun 23, 2021·Journal of Chemical Information and Modeling·Daniele VeclaniAndrea Melchior
Jan 26, 2013·Inorganic Chemistry·Jacqueline BergèsJiri Kozelka

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