- Tytuł:
- A DFT study or the relationship between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives
- Autorzy:
-
Anatovi, Wilfried
Kpotin, Gaston A.
Kuevi, Urbain A.
Houngue-Kpota, Alice
Atohoun, Guy S.
Mensah, Jean-Baptiste
Gómez-Jeria, Juan S. - Powiązania:
- https://bibliotekanauki.pl/articles/1178269.pdf
- Data publikacji:
- 2017
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
4-anilino-2-trichloromethylquinazolines
DFT
KPG method
QSAR
antiplasmodial - Opis:
- A theoretical study of the relationships between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives on plasmodium genes was carried out. The electronic structure of molecules was calculated at the B3LYP/6-31G(d,p) level with full geometry optimization. A statistically significant equation (R = 0.98, R² = 0.96, adj-R² = 0.94, F (12, 20) = 43.49 (p < 0.000001) and SD = 0.12) was obtained relating the variation of the biological activity with the variation of a set of local atomic reactivity indices. Based on the analysis of the results, a two-dimensional antiplasmodial pharmacophore was proposed. The process seems to be orbital and charge controlled.
- Źródło:
-
World Scientific News; 2017, 88, 2; 138-151
2392-2192 - Pojawia się w:
- World Scientific News
- Dostawca treści:
- Biblioteka Nauki
Artykuł