A refreshing approach to understanding the action on DNA of vanadium (IV) and (V) complexes derived from the anticancer VCp 2 Cl 2 .

Autor: Soriano-Agueda L; Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain. Electronic address: lsorianoagueda@gmail.com., Guevara-García A; Departamento de Química, CONAHCYT-Universidad Autónoma Metropolitana-Iztapalapa, Av. San Rafael Atlixco 186, Leyes de Reforma 1ra Secc, Iztapalapa, 09340 Ciudad de México, México.
Jazyk: angličtina
Zdroj: Journal of inorganic biochemistry [J Inorg Biochem] 2024 Dec; Vol. 261, pp. 112705. Date of Electronic Publication: 2024 Aug 24.
DOI: 10.1016/j.jinorgbio.2024.112705
Abstrakt: A computational study based on derivatives of the anticancer VCp 2 Cl 2 compound and their interaction with representative models of deoxyribonucleic acid (DNA) is presented. The derivatives were obtained by substituting the cyclopentadienes of VCp 2 Cl 2 with H 2 O, NH 3 , OH - , Cl - , O 2- and C 2 O 4 2- ligands. The oxidation states IV and V of vanadium were considered, so a total of 20 derivative complexes are included. The complexes interactions with DNA were studied using two different models, the first model considers the interactions of the complexes with the pair Guanine-Cytosine (G-C) and the second involves the interaction of the complexes with adjacent pairs, that is, d(GG). This study compares methodologies based on density functional theory with coupled cluster like calculations (DLPNO-CCSD(T)), the gold standard of electronic structure methods. Furthermore, the change in the electron density of the hydrogen bonds that keep bonded the G-C pair and d(GG) pairs, due to the presence of vanadium (IV) and (V) complexes is rationalize. To this aim, quantities obtained from the topology of the electron densities are inspected, particularly the value of the electron density at the hydrogen bond critical points. The approach allowed to identify vanadium complexes that lead to significant changes in the hydrogen bonds indicated above, a key aspect in the understanding, development, and proposal of mechanisms of action between metal complexes and DNA.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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