A Theoretical Study of the Relationships between Electronic Structure and Inhibitory Effects of Caffeine Derivatives on Neoplastic Transformation
Journal Title: International Research Journal of Pure and Applied Chemistry - Year 2017, Vol 14, Issue 1
Abstract
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.
Authors and Affiliations
Gaston Assongba Kpotin, Gauthier Kankinou, Urbain A. Kuevi, Juan S. Gómez-Jeria, Jean-Baptiste Mensah
Keywords
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- EP ID EP321271
- DOI 10.9734/IRJPAC/2017/32694
- Views 127
- Downloads 0
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