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Theoretical Studies on DNA-Cleavage Mechanism of Copper(II) Complexes: Probing Generation of Reactive Oxygen Species.
Miao, Tifang; Deng, Qinghua; Gao, Hui; Fu, Xianliang; Li, Shuang.
Afiliação
  • Miao T; School of Chemistry and Materials Science , Huaibei Normal University , Huaibei 235000 , P. R. China.
  • Deng Q; Anhui Key Laboratory of Energetic Materials , Huaibei Normal University , Huaibei 235000 , P. R. China.
  • Gao H; School of Chemistry and Materials Science , Huaibei Normal University , Huaibei 235000 , P. R. China.
  • Fu X; School of Pharmaceutical Sciences , Sun Yat-sen University , Guangzhou 510006 , P. R. China.
  • Li S; School of Chemistry and Materials Science , Huaibei Normal University , Huaibei 235000 , P. R. China.
J Chem Inf Model ; 58(4): 859-866, 2018 04 23.
Article em En | MEDLINE | ID: mdl-29528222
Theoretical studies on DNA-cleavage properties of [Cu(bba)(diimine)] 1-4 have been carried out using density functional theory (DFT) and docking methods. The optimized structures of Cu(II) complexes were docked into DNA, glutathiones (GSH), and ascorbic acids (VC) so that the corresponding docking models were obtained. To explore DNA-cleavage properties of Cu(II) complexes, the docking models of complexes with GSH and VC were further optimized using DFT method, while the docking models of complexes with DNA were optimized using QM/MM method because DNA is a supramolecular system. The rate constants ket between complexes and DNA, GSH, and VC, oxidation-reduction potentials of complexes, and binding energies of complexes with GSH and VC were computed. The DNA-cleavage abilities of Cu(II) complexes in the presence VC, GSH, and H2O2 were explored and the experimental results could be reasonably explained. Finally, the DNA-cleavage mechanism of Cu(II) complexes was described in detail, which would contribute to future design of novel anticancer Cu(II) complexes.
Assuntos

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Compostos Organometálicos / Cobre / Clivagem do DNA / Simulação de Acoplamento Molecular / Teoria da Densidade Funcional / Peróxido de Hidrogênio Idioma: En Ano de publicação: 2018 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Assunto principal: Compostos Organometálicos / Cobre / Clivagem do DNA / Simulação de Acoplamento Molecular / Teoria da Densidade Funcional / Peróxido de Hidrogênio Idioma: En Ano de publicação: 2018 Tipo de documento: Article