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Structure Activity Relationships, QSAR Modeling and Drug-like calculations of TP inhibition of 1,3,4-oxadiazoline-2-thione Derivatives

Treść / Zawartość
Identyfikatory
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
QSAR studies have been performed on twenty-one molecules of 1,3,4-oxadiazoline-2-thiones. The compounds used are among the most thymidine phosphorylase (TP) inhibitors. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and TP inhibition of the 1,3,4-oxadiazoline-2-thione derivatives. The predictivity of the model was estimated by cross-validation with the leave-one-out method. Our results suggest a QSAR model based of the following descriptors: logP, HE, Pol, MR, MV, and MW, qO1, SAG, for the TP inhibitory activity. To confirm the predictive power of the models, an external set of molecules was used. High correlation between experimental and predicted activity values was observed, indicating the validation and the good quality of the derived QSAR models.
Rocznik
Tom
Strony
113--124
Opis fizyczny
Bibliogr. 24 poz., tab.
Twórcy
autor
  • Group of Computational and Pharmaceutical Chemistry, LCME Laboratory, Department of Chemistry, Faculty of Sciences, University of Biskra, 07000, Biskra, Algeria
autor
  • Group of Computational and Pharmaceutical Chemistry, LCME Laboratory, Department of Chemistry, Faculty of Sciences, University of Biskra, 07000, Biskra, Algeria
autor
  • VTRS Laboratory, Faculty of Sciences and Technology, University of El-Oued, B.P.789, 39000, El-Oued, Algeria
autor
  • Dept. of Chemistry Physics, LAMOSI Laboratory, Faculty of Chemistry, University of USTO-MB, BP 1503 Oran 31000, Algeria
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-4fe5cba9-cd91-499c-b298-085ab415b464
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