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

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dc.contributor.authorKPOTIN, ASSONGBA GASTON
dc.contributor.authorKANKINOU, S. Gautier
dc.contributor.authorKUEVI, URBAIN AMAH
dc.contributor.authorGOMEZ-JERIA, Juan Sebastian
dc.contributor.authorMENSAH, JEAN-BAPTISTE
dc.date.accessioned2026-06-02T16:06:57Z
dc.date.available2026-06-02T16:06:57Z
dc.date.issued2017
dc.description.abstractA 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.
dc.identifier.otherBECDB-4208
dc.identifier.urihttps://dspace.uac.bj/handle/123456789/4027
dc.language.isofr
dc.relation.ispartofInternational Research Journal of Pure & Applied Chemistry
dc.subjectCaffeine
dc.subjectanticancer
dc.subjectQSAR
dc.subjectpharmacophore
dc.subjectDFT
dc.subjectelectronic structure
dc.title3. A Theoretical Study of the Relationships Between Electronic Structure and Inhibitory Effects of Caffeine Derivatives on Neoplastic Transformation
dc.typeArticle

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