A DFT study or the relationship between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives

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AuteurKPOTIN, ASSONGBA GASTON
AuteurANATOVI, WILFRIED
AuteurKUEVI, URBAIN AMAH
AuteurKPOTA HOUNGUE, MAHOUGBE TATA ALICE
AuteurATOHOUN, YACOLE GUY SYLVAIN
AuteurMENSAH, JEAN BAPTISTE
AuteurGOMEZ JERIA, JUAN SEBASTIAN
Date d'ajout2026-06-02T16:06:57Z
Date de disponibilite2026-06-02T16:06:57Z
Date de publication2017
ResumeA 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.
Autre identifiantBECDB-4165
URIhttps://dspace.uac.bj/handle/123456789/3990
Languefr
Fait partie deWorld Scientific News
Sujetantiplasmodial
SujetDFT
SujetQSAR
SujetKPG method
Sujet4-anilino-2-trichloromethylquinazolines
TitreA DFT study or the relationship between the electronic structure and the antiplasmodial activity of a series of 4-anilino-2-trichloromethylquinazolines derivatives
TypeArticle

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