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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

Original-research-article

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
Editor(s):
(1) Bengi Uslu, Department Analytical Chemistry, Ankara University, Ankara-Turkey.
Reviewers:
(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

 

Abstracts

 

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

Review History    Comments

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