Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
Author
dc.contributor.author
Gómez Jeria, Juan
Author
dc.contributor.author
Kpotin, Gaston A.
Admission date
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2018-07-24T15:47:54Z
Available date
dc.date.available
2018-07-24T15:47:54Z
Publication date
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2018
Cita de ítem
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Research Journal of Pharmaceutical, Biological and Chemical Sciences, 9 (1): 550-561
es_ES
Identifier
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0975-8585
Identifier
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https://repositorio.uchile.cl/handle/2250/150202
Abstract
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The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The introduction of local atomic reactivity indices within the Hartree-Fock scheme plus the orientational parameter of the substituents has produced excellent relationships between the electronic structure and the biological activity for many different molecules and biological measurements. Here we present a detailed analysis of how to modify the numerical values of the LARIs in order to increase the biological activity. The concept of local molecular orbital is central to this analysis.