Structure Activity Relationships, QSAR Modeling and Drug-Like Calculations of TP Inhibition of 1,3,4-Oxadiazoline-2-Thione Derivatives

Almi, Zineb; Belaidi, Salah; Lanez, Touhami; Tchouar, Noureddine

doi:10.18052/www.scipress.com/ILCPA.37.113

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Structure Activity Relationships, QSAR Modeling and Drug-Like Calculations of TP Inhibition of 1,3,4-Oxadiazoline-2-Thione Derivatives

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Abstract:

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.

Info:

Periodical:

International Letters of Chemistry, Physics and Astronomy (Volume 37)

Pages:

113-124

DOI:

https://doi.org/10.18052/www.scipress.com/ILCPA.37.113

Citation:

Z. Almi et al., "Structure Activity Relationships, QSAR Modeling and Drug-Like Calculations of TP Inhibition of 1,3,4-Oxadiazoline-2-Thione Derivatives", International Letters of Chemistry, Physics and Astronomy, Vol. 37, pp. 113-124, 2014

Online since:

August 2014

Authors:

Zineb Almi, Salah Belaidi, Touhami Lanez, Noureddine Tchouar

Keywords:

1,3,4-Oxadiazoline-2-Thionederivative, Drug-Like, MLR, QSAR, SAR, TP Inhibitory

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Open Access

This work is licensed under a
Creative Commons Attribution 4.0 International License

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