This work is carried out on fourteen Manzamenones and two antimalarials (Quinine and Artemisinin). It was undertaken to compare their reactivity parameters on one hand and on the other hand, the absorption properties in the UV range for the isolated molecules and two types of complexes studied. Manzamenones are an atypical class of fatty acids. They are isolated from a marine sponge of the genus Plakortis kenyensis and used in the treatment of malaria. The study is based on quantum chemical calculations. First, we calculated and compared the reactivity parameters of the complexes to those of the isolated molecules. The levels of theory used to calculate the complexes of Manzamenones are ONIOM (B3LYP/6-31++G(d,p); AM1) and ONIOM (B3LYP/6-31+G(d,p); AM1). Those used to calculate the complexes of Quinine and Artemisinin are B3LYP/6-31++G(d,p) and B3LYP/6-31+G(d,p). Secondly, for each molecule and its two studied complexes, we have realized the UV absorption spectra. The time dependent density functional theory (TD-DFT) method was used for these calculations. These different comparisons allowed detecting similarities and differences between Manzamenones and antimalarials (Quinine and Artemisinin). These calculations showed that all these structures absorb in the UV-visible range with absorption maxima wavelengths between 200 nm and 350 nm. The possible red shift, bue shift, hyperchromic and hypochromic effects of the probes (water and alanine) were examined on the spectra.
| Published in | Science Journal of Chemistry (Volume 10, Issue 4) |
| DOI | 10.11648/j.sjc.20221004.12 |
| Page(s) | 103-115 |
| 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 |
Malaria, Manzamenone, Absorption Spectra, TD-DFT, Reactivity, Level of Theory
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APA Style
Atse Adepo Jacques, Diomande Sekou, Kone Soleymane, Bamba El-Hadji Sawaliho. (2022). Stability and Absorption of Fourteen Manzamenones, Artemisinin and Quinine Isolated and Complexed with H2O, Alanine by ONIOM, DFT and TD-DFT Methods. Science Journal of Chemistry, 10(4), 103-115. https://doi.org/10.11648/j.sjc.20221004.12
ACS Style
Atse Adepo Jacques; Diomande Sekou; Kone Soleymane; Bamba El-Hadji Sawaliho. Stability and Absorption of Fourteen Manzamenones, Artemisinin and Quinine Isolated and Complexed with H2O, Alanine by ONIOM, DFT and TD-DFT Methods. Sci. J. Chem. 2022, 10(4), 103-115. doi: 10.11648/j.sjc.20221004.12
AMA Style
Atse Adepo Jacques, Diomande Sekou, Kone Soleymane, Bamba El-Hadji Sawaliho. Stability and Absorption of Fourteen Manzamenones, Artemisinin and Quinine Isolated and Complexed with H2O, Alanine by ONIOM, DFT and TD-DFT Methods. Sci J Chem. 2022;10(4):103-115. doi: 10.11648/j.sjc.20221004.12
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Download@article{10.11648/j.sjc.20221004.12,
author = {Atse Adepo Jacques and Diomande Sekou and Kone Soleymane and Bamba El-Hadji Sawaliho},
title = {Stability and Absorption of Fourteen Manzamenones, Artemisinin and Quinine Isolated and Complexed with H2O, Alanine by ONIOM, DFT and TD-DFT Methods},
journal = {Science Journal of Chemistry},
volume = {10},
number = {4},
pages = {103-115},
doi = {10.11648/j.sjc.20221004.12},
url = {https://doi.org/10.11648/j.sjc.20221004.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20221004.12},
abstract = {This work is carried out on fourteen Manzamenones and two antimalarials (Quinine and Artemisinin). It was undertaken to compare their reactivity parameters on one hand and on the other hand, the absorption properties in the UV range for the isolated molecules and two types of complexes studied. Manzamenones are an atypical class of fatty acids. They are isolated from a marine sponge of the genus Plakortis kenyensis and used in the treatment of malaria. The study is based on quantum chemical calculations. First, we calculated and compared the reactivity parameters of the complexes to those of the isolated molecules. The levels of theory used to calculate the complexes of Manzamenones are ONIOM (B3LYP/6-31++G(d,p); AM1) and ONIOM (B3LYP/6-31+G(d,p); AM1). Those used to calculate the complexes of Quinine and Artemisinin are B3LYP/6-31++G(d,p) and B3LYP/6-31+G(d,p). Secondly, for each molecule and its two studied complexes, we have realized the UV absorption spectra. The time dependent density functional theory (TD-DFT) method was used for these calculations. These different comparisons allowed detecting similarities and differences between Manzamenones and antimalarials (Quinine and Artemisinin). These calculations showed that all these structures absorb in the UV-visible range with absorption maxima wavelengths between 200 nm and 350 nm. The possible red shift, bue shift, hyperchromic and hypochromic effects of the probes (water and alanine) were examined on the spectra.},
year = {2022}
}
TY - JOUR T1 - Stability and Absorption of Fourteen Manzamenones, Artemisinin and Quinine Isolated and Complexed with H2O, Alanine by ONIOM, DFT and TD-DFT Methods AU - Atse Adepo Jacques AU - Diomande Sekou AU - Kone Soleymane AU - Bamba El-Hadji Sawaliho Y1 - 2022/07/12 PY - 2022 N1 - https://doi.org/10.11648/j.sjc.20221004.12 DO - 10.11648/j.sjc.20221004.12 T2 - Science Journal of Chemistry JF - Science Journal of Chemistry JO - Science Journal of Chemistry SP - 103 EP - 115 PB - Science Publishing Group SN - 2330-099X UR - https://doi.org/10.11648/j.sjc.20221004.12 AB - This work is carried out on fourteen Manzamenones and two antimalarials (Quinine and Artemisinin). It was undertaken to compare their reactivity parameters on one hand and on the other hand, the absorption properties in the UV range for the isolated molecules and two types of complexes studied. Manzamenones are an atypical class of fatty acids. They are isolated from a marine sponge of the genus Plakortis kenyensis and used in the treatment of malaria. The study is based on quantum chemical calculations. First, we calculated and compared the reactivity parameters of the complexes to those of the isolated molecules. The levels of theory used to calculate the complexes of Manzamenones are ONIOM (B3LYP/6-31++G(d,p); AM1) and ONIOM (B3LYP/6-31+G(d,p); AM1). Those used to calculate the complexes of Quinine and Artemisinin are B3LYP/6-31++G(d,p) and B3LYP/6-31+G(d,p). Secondly, for each molecule and its two studied complexes, we have realized the UV absorption spectra. The time dependent density functional theory (TD-DFT) method was used for these calculations. These different comparisons allowed detecting similarities and differences between Manzamenones and antimalarials (Quinine and Artemisinin). These calculations showed that all these structures absorb in the UV-visible range with absorption maxima wavelengths between 200 nm and 350 nm. The possible red shift, bue shift, hyperchromic and hypochromic effects of the probes (water and alanine) were examined on the spectra. VL - 10 IS - 4 ER -
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