Computational bases study for complexes containing Cd (II) and biological evaluation in silico

Authors

DOI:

https://doi.org/10.33448/rsd-v10i1.11966

Keywords:

Cadmium; In Silico; Computational basis set.

Abstract

Computational chemistry only gained international recognition after making a significant contribution to the scientific advances that resulted in Nobel prizes. With the technological evolution of the last decades, software was created with the aim of studying, investigating and understanding chemical processes at the molecular level of experimental studies. This promoted research agility and reduced costs with laboratory work. In this work, 5 different sets of computational bases were studied: STO-3G, LAN2DZ, SDD, 3-21G and DGDZVP, using the GaussView 5 and Gaussian 09w software with the DFT and B3LYP functional hybrid method. The distance and angle parameters of the di-u-chloro-bis complex [chlorine (4,7-dimethyl-1,10-phenanthroline) cadmium (II)] were obtained. The RMSD values obtained for each of the bases were observed. Molecular docking test was performed for each base, to verify which one had better parameters. It was noted in this study that the set of SDD bases presented the best results in the tests, being classified as the most suitable for studies of structures containing the element cadmium in its composition.

Author Biography

Ruan Sousa Bastos, Universidade Federal do Pará

Graduado em Ciências Naturais/Química pela Universidade Federal do Maranhão - UFMA, Campus de Grajaú. Mestrando em Química Medicinal e Modelagem Molecular - UFPA. Participou do Programa Institucional de Bolsa de iniciação a Docência - PIBID e do Programa de Residência Pedagógica. Membro do Grupo de Pesquisa em Química Medicinal e Biotecnologia - QUIMEBIO e membro do Grupo de Pesquisa em Ciências Naturais e Biotecnologia - CIENATEC. Atua nas linhas de Biotecnologia e Química Quântica Computacional. E-mail: sonruanquimica@gmail.com

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Published

23/01/2021

How to Cite

BASTOS, R. S.; ARAUJO, J. L.; FERREIRA, M. de L. de A. S.; SILVA, W. de F.; PASSOS, I. N. G.; LIMA, . F. das C. A.; ROCHA, J. A. Computational bases study for complexes containing Cd (II) and biological evaluation in silico. Research, Society and Development, [S. l.], v. 10, n. 1, p. e45110111966, 2021. DOI: 10.33448/rsd-v10i1.11966. Disponível em: https://rsdjournal.org/index.php/rsd/article/view/11966. Acesso em: 7 mar. 2021.

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Section

Exact and Earth Sciences