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DFT quantum chemical computations have been carried out at the B3LYP-6-31G d level. Full geometry optimization has been performed and equilibrium geometries for a new series of phenyl thiazoles have been located. Ground state electronic properties, charge density distributions, dipole moments and its components have been calculated and reported. Effect of substituents on the geometry and on the polarization of the studied series of compounds are analyzed and discussed. Some structural features have been pinpointed to underline the affinity and selectivity of the studied compounds as adenosine A3-receptor antagonists. Results of the present work indicate that activity towards A3 receptor sites is directly correlated with both of the polarity and the co-planarity of the thiazole.

KEYWORDS

DFT-B3LYB, Thiazoles, Substituent Effect, A3-Receptors, Adenosine-Receptor Antagonist

Cite this paper

R. Hilal, M. Shibl and M. El-Deftar -Electronic Structure of some A3 Adenosine-Receptor Antagonist——A Structure Activity Relationship,- Journal of Quantum Information Science, Vol. 1 No. 1, 2011, pp. 26-33. doi: 10.4236-jqis.2011.11004.





Autor: Rifaat Hilal, M. F Shibl, Moteaa El-Deftar

Fuente: http://www.scirp.org/



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