ILCPA.37.113.pdf - International Letters of Chemistry Physics and Astronomy ISSN 2299-3843 Vol 37 pp 113-124 doi:10.18052\/www.scipress.com\/ILCPA.37.113

ILCPA.37.113.pdf - International Letters of Chemistry...

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Structure Activity Relationships,QSAR Modeling and Drug-like calculations of TP inhibition of 1,3,4-oxadiazoline-2-thione Derivatives Zineb Almi1, Salah Belaidi1,*, Touhami Lanez2, Noureddine Tchouar31Group of Computational and Pharmaceutical Chemistry, LCME Laboratory, Department of Chemistry, Faculty of Sciences, University of Biskra, 07000, Biskra, Algeria 2VTRS Laboratory, Faculty of Sciences and Technology, University of El-Oued, B.P.789, 39000, El-Oued, Algeria 3Dept. of Chemistry Physics, LAMOSI Laboratory, Faculty of Chemistry, University of USTO-MB, BP 1503 Oran 31000, Algeria *E-mail address: prof.belaidi @laposte.netABSTRACT 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. Keywords:SAR; QSAR; Drug-like; TP inhibitory; MLR; 1,3,4-oxadiazoline-2-thione derivatives 1. INTRODUCTION QSAR, a quantum chemical technique is known to relate the biological activity of compounds with their molecular structure and has been extensively used as predicting tool in rational drug design [1]. Quantitative structure activity relationships (QSARs), as one of the most important areas in chemometrics, QSAR models are mathematical equations relating chemical structure to their biological activity. QSAR are attempts to correlate molecular structure, or properties derived from molecular structurewith a particular kind of chemical or biochemical activity [2]. Multiple linear regression (MLR) is also a mathematical tool that quantifies the relationship between a dependent variable and one or more independent variables. Thus, angiogenesis inhibitors are believed to be potential candidates for blocking cancer growth. In particular, thymidine phosphorylase (TP) is a pro-angiogenic factor which catalyzes the reversible phosphorolysis of thymidine into thymine and 2’-deoxy-D-ribose 1-phosphate [3]. International Letters of Chemistry, Physics and AstronomyOnline: 2014-08-06ISSN: 2299-3843, Vol. 37, pp 113-124doi:10.18052/© 2014 SciPress Ltd., SwitzerlandThis is an open access article under the CC-BY 4.0 license ()
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TP inhibitors affect the production of 2-deoxy-D-ribose and in turn suppress tumor growth. Therefore, there is an urgent need to develop new and potent thymidine phosphorylase inhibitors which have the ability to suppress the formation of new blood
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