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Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents.
Basaleh, Amal S; Alomari, Fatimah Y; Sharfalddin, Abeer A; Al-Radadi, Najlaa S; Domyati, Doaa; Hussien, Mostafa A.
Afiliação
  • Basaleh AS; Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
  • Alomari FY; Chemistry Department, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 76971, Dammam 31441, Saudi Arabia.
  • Sharfalddin AA; Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
  • Al-Radadi NS; Department of Chemistry, Faculty of Science, Taibah University, P.O. Box 30002, Al-Madinah Al-Munawarah 14177, Saudi Arabia.
  • Domyati D; Department of Chemistry, College of Science, University of Jeddah, P.O. Box 80327, Jeddah 21589, Saudi Arabia.
  • Hussien MA; Department of Chemistry, Faculty of Science, King Abdulaziz University, P.O. Box 80203, Jeddah 21589, Saudi Arabia.
Molecules ; 27(9)2022 Apr 27.
Article em En | MEDLINE | ID: mdl-35566147
ABSTRACT
Vanadium compounds have been set in various fields as anticancer, anti-diabetic, anti-parasitic, anti-viral, and anti-bacterial agents. This study reports the synthesis and structural characterization of oxidovanadium(IV)-based imidazole drug complexes by the elemental analyzer, molar conductance, magnetic moment, spectroscopic techniques, as well as thermal analysis. The obtained geometries were studied theoretically using density functional theory (DFT) under the B3LYP level. The DNA-binding nature of the ligands and their synthesized complexes has been studied by the electronic absorption titrations method. The biological studies were carried with in-vivo assays and the molecular docking method. The EPR spectra asserted the geometry around the vanadium center to be a square pyramid for metal complexes. The geometries have been confirmed using DFT under the B3LYP level. Moreover, the quantum parameters proposed promising bioactivity of the oxidovanadium(IV) complexes. The results of the DNA-binding revealed that the investigated complexes bind to DNA via non-covalent mode, and the intrinsic binding constant (Kb) value for the [VO(SO4)(MNZ)2] H2O complex was promising, which was 2.0 × 106 M-1. Additionally, the cytotoxic activity of the synthesized complexes exhibited good inhibition toward both hepatocellular carcinoma (HepG-2) and human breast cancer (HCF-7) cell lines. The results of molecular docking displayed good correlations with experimental cytotoxicity findings. Therefore, these findings suggest that our synthesized complexes can be introduced as effective anticancer agents.
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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Complexos de Coordenação / Antineoplásicos Limite: Humans Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Complexos de Coordenação / Antineoplásicos Limite: Humans Idioma: En Ano de publicação: 2022 Tipo de documento: Article