Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/48841
Título: Parameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazole
Palavras-chave: Molecular dynamics method
Density functional theory (DFT)
Molecular dynamics simulations
Data do documento: 4-Nov-2020
Editor: Wiley
Citação: PEREIRA, A. F.; PRANDI, I. G.; RAMALHO, T. C. Parameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazole. International Journal of Quantum Chemistry, [S.l.], v. 121, n. 6, Mar. 2021. DOI: 10.1002/qua.26525.
Resumo: Understanding the ways of interaction of a drug with a biological target is crucial in the pharmacology field. One methodology that allows the simulation of new drugs under in vitro conditions is the classical molecular dynamics (MD) method. However, MD simulations in systems containing metallodrugs are challenging due to the lack of specific parameters found in the literature. In this work, we propose and model a new possible anticancer platinum(II) complex: cis-dichloro(2-aminomethylpyridine)platinum(II) bonded to 2-(4′-amino-2′-hydroxyphenyl)benzothiazole (AHBT). The developed model consists of a new set of AMBER force field parameters based on density functional theory (DFT) calculations. The extensive validation of the parameter set shows that it adequately describes the structural properties of the complex. Overall, we expect this work to contribute significantly to future MD simulations of Pt(II) complexes in biological targets that are still not well explored, mainly due to the few parameters found in the literature.
URI: https://onlinelibrary.wiley.com/doi/10.1002/qua.26525
http://repositorio.ufla.br/jspui/handle/1/48841
Aparece nas coleções:DQI - Artigos publicados em periódicos

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