Parameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazole

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPereira, Ander Francisco-
Autor(es): dc.creatorPrandi, Ingrid Guarnetti-
Autor(es): dc.creatorRamalho, Teodorico Castro-
Data de aceite: dc.date.accessioned2026-02-09T12:32:54Z-
Data de disponibilização: dc.date.available2026-02-09T12:32:54Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2020-11-03-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48841-
Fonte completa do material: dc.identifierhttps://onlinelibrary.wiley.com/doi/10.1002/qua.26525-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1163504-
Descrição: dc.descriptionUnderstanding 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.-
Idioma: dc.languageen-
Publicador: dc.publisherWiley-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceInternational Journal of Quantum Chemistry-
Palavras-chave: dc.subjectMolecular dynamics method-
Palavras-chave: dc.subjectDensity functional theory (DFT)-
Palavras-chave: dc.subjectMolecular dynamics simulations-
Título: dc.titleParameterization and validation of a new force field for Pt(II) complexes of 2-(4′-amino-2′-hydroxyphenyl)benzothiazole-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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