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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.


Article Information
(1) Bengi Uslu, Department Analytical Chemistry, Ankara University, Ankara-Turkey.
(1) Nagendra Singh, Gautam Buddha University, India.
(2) Gyula Oros, Budapest, Hungary.
(3) Birsa Mihail Lucian, Alexandru Ioan Cuza University of Iasi, Romania.
Complete Peer review History: http://www.sciencedomain.org/review-history/18682




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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