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International Research Journal of Pure and Applied Chemistry

International Research Journal of Pure and Applied Chemistry, ISSN: 2231-3443,Vol.: 14, Issue.: 1




A Theoretical Study of the Relationships between Electronic Structure and Inhibitory Effects of Caffeine Derivatives on Neoplastic Transformation



Gaston Assongba Kpotin1*, Gauthier Kankinou1, Urbain A. Kuevi1, Juan S. Gómez-Jeria2 and Jean-Baptiste Mensah1

1Laboratory of Theoretical Chemistry and Molecular Spectroscopy (LACTHESMO), Faculty of Sciences and Technologies, University of Abomey-Calavi, 01BP1326 Cotonou, Benin.

2Quantum Pharmacology Unit, Department of Chemistry, Faculty of Sciences, University of Chile, Las Palmeras 3425, Santiago 7800003, Chile.




A DFT study of the relationships between electronic structure and inhibitory effects of caffeine derivatives on neoplastic transformation was carried out. We obtain one statistically significant equation (R=0.97, R2= 0.94, adjusted R2= 0.92, F(7,34) =71.40 (p<0.00001), SD=0.14), relating the variation of the biological activity with the variation of the values of a definite set of local atomic reactivity indices. Based on the analysis of the results, a partial pharmacophore was built that can be employed as a tool for the development of more active molecules. Calculations have been performed by DFT/B3LYP method in the 6-31G orbital basis set.


Keywords :

Caffeine; anticancer; QSAR; pharmacophore; DFT; electronic structure.


Full Article - PDF    Page 1-10    Article Metrics


DOI : 10.9734/IRJPAC/2017/32694

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