The interest of ruthenium azopyridine complexes lies in the diversity of their properties. The use of these complexes in this work is part of the dynamics to fight against cancer. The main objective is to show by Density Functional Theory (DFT) method the possibility of using these complexes in the diagnosis and treatment of cancers. Optimization, frequency calculation and properties of the β and d isomers of these azopyridine complexes were determined using DFT and TDDFT methods at the B3LYP/Lanl2DZ level. The results of this analysis show on the one hand that the most cytotoxic isomers by mode of intercalation between DNA base pairs are the δ-RuCl2 (Azpy)2 and δ-RuCl2 (Nazpy)2. The free enthalpy of reaction values indicate that the substitution of the phenyl group by the naphthol group changes the stability of these azopyridine complexes. In terms of reactivity, it can be said that the substitution decreases the nucleophilicity and increases the electrophilicity of these ruthenium azopyridine complexes. The Nazpy isomers are the most soluble in organic solvents. On the other hand, Nazpy isomers were discovered the best complexes suitable for diagnostic and deep penetration treatments. Furthermore, the substitution of the phenyl group by the naphthol group improves the cytotoxicity and fluorescence properties of these complexes. Therefore, for the subsequent work, we would like to extend this study to the elucidation of the mechanism of photodynamic therapy regarding these Nazpy ruthenium complexes.
| Published in | Modern Chemistry (Volume 10, Issue 3) |
| DOI | 10.11648/j.mc.20221003.12 |
| Page(s) | 74-85 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2022. Published by Science Publishing Group |
Azopyridine, Cancer, TDDFT, Theranostic
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APA Style
Wawohinlin Patrice Ouattara, Kafoumba Bamba, Kouakou Nobel Nguessan, Tuo Nanou Tieba, Konate Bibata, et al. (2022). Theranostic Agent Study for Cancer Treatment by the TDDFT Method: Case of Some Ruthenium Azopyridine Complexes. Modern Chemistry, 10(3), 74-85. https://doi.org/10.11648/j.mc.20221003.12
ACS Style
Wawohinlin Patrice Ouattara; Kafoumba Bamba; Kouakou Nobel Nguessan; Tuo Nanou Tieba; Konate Bibata, et al. Theranostic Agent Study for Cancer Treatment by the TDDFT Method: Case of Some Ruthenium Azopyridine Complexes. Mod. Chem. 2022, 10(3), 74-85. doi: 10.11648/j.mc.20221003.12
AMA Style
Wawohinlin Patrice Ouattara, Kafoumba Bamba, Kouakou Nobel Nguessan, Tuo Nanou Tieba, Konate Bibata, et al. Theranostic Agent Study for Cancer Treatment by the TDDFT Method: Case of Some Ruthenium Azopyridine Complexes. Mod Chem. 2022;10(3):74-85. doi: 10.11648/j.mc.20221003.12
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Download@article{10.11648/j.mc.20221003.12,
author = {Wawohinlin Patrice Ouattara and Kafoumba Bamba and Kouakou Nobel Nguessan and Tuo Nanou Tieba and Konate Bibata and Ouattara Lamoussa and Affi Sopi Thomas and Charles Guillaume Kodjo and Nahosse Ziao},
title = {Theranostic Agent Study for Cancer Treatment by the TDDFT Method: Case of Some Ruthenium Azopyridine Complexes},
journal = {Modern Chemistry},
volume = {10},
number = {3},
pages = {74-85},
doi = {10.11648/j.mc.20221003.12},
url = {https://doi.org/10.11648/j.mc.20221003.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.mc.20221003.12},
abstract = {The interest of ruthenium azopyridine complexes lies in the diversity of their properties. The use of these complexes in this work is part of the dynamics to fight against cancer. The main objective is to show by Density Functional Theory (DFT) method the possibility of using these complexes in the diagnosis and treatment of cancers. Optimization, frequency calculation and properties of the β and d isomers of these azopyridine complexes were determined using DFT and TDDFT methods at the B3LYP/Lanl2DZ level. The results of this analysis show on the one hand that the most cytotoxic isomers by mode of intercalation between DNA base pairs are the δ-RuCl2 (Azpy)2 and δ-RuCl2 (Nazpy)2. The free enthalpy of reaction values indicate that the substitution of the phenyl group by the naphthol group changes the stability of these azopyridine complexes. In terms of reactivity, it can be said that the substitution decreases the nucleophilicity and increases the electrophilicity of these ruthenium azopyridine complexes. The Nazpy isomers are the most soluble in organic solvents. On the other hand, Nazpy isomers were discovered the best complexes suitable for diagnostic and deep penetration treatments. Furthermore, the substitution of the phenyl group by the naphthol group improves the cytotoxicity and fluorescence properties of these complexes. Therefore, for the subsequent work, we would like to extend this study to the elucidation of the mechanism of photodynamic therapy regarding these Nazpy ruthenium complexes.},
year = {2022}
}
TY - JOUR T1 - Theranostic Agent Study for Cancer Treatment by the TDDFT Method: Case of Some Ruthenium Azopyridine Complexes AU - Wawohinlin Patrice Ouattara AU - Kafoumba Bamba AU - Kouakou Nobel Nguessan AU - Tuo Nanou Tieba AU - Konate Bibata AU - Ouattara Lamoussa AU - Affi Sopi Thomas AU - Charles Guillaume Kodjo AU - Nahosse Ziao Y1 - 2022/09/19 PY - 2022 N1 - https://doi.org/10.11648/j.mc.20221003.12 DO - 10.11648/j.mc.20221003.12 T2 - Modern Chemistry JF - Modern Chemistry JO - Modern Chemistry SP - 74 EP - 85 PB - Science Publishing Group SN - 2329-180X UR - https://doi.org/10.11648/j.mc.20221003.12 AB - The interest of ruthenium azopyridine complexes lies in the diversity of their properties. The use of these complexes in this work is part of the dynamics to fight against cancer. The main objective is to show by Density Functional Theory (DFT) method the possibility of using these complexes in the diagnosis and treatment of cancers. Optimization, frequency calculation and properties of the β and d isomers of these azopyridine complexes were determined using DFT and TDDFT methods at the B3LYP/Lanl2DZ level. The results of this analysis show on the one hand that the most cytotoxic isomers by mode of intercalation between DNA base pairs are the δ-RuCl2 (Azpy)2 and δ-RuCl2 (Nazpy)2. The free enthalpy of reaction values indicate that the substitution of the phenyl group by the naphthol group changes the stability of these azopyridine complexes. In terms of reactivity, it can be said that the substitution decreases the nucleophilicity and increases the electrophilicity of these ruthenium azopyridine complexes. The Nazpy isomers are the most soluble in organic solvents. On the other hand, Nazpy isomers were discovered the best complexes suitable for diagnostic and deep penetration treatments. Furthermore, the substitution of the phenyl group by the naphthol group improves the cytotoxicity and fluorescence properties of these complexes. Therefore, for the subsequent work, we would like to extend this study to the elucidation of the mechanism of photodynamic therapy regarding these Nazpy ruthenium complexes. VL - 10 IS - 3 ER -
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