Gomez-Jeria, J S; Kpotin, G A Some Remarks on the Interpretation of the Local Atomic Reactivity Indices within the Klopman-Peradejordi-Gomez (Kpg) Method. I. Theoretical Analysis Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 9 (1), pp. 550-561, 2018, ISSN: 0975-8585. Resumen | Enlaces | BibTeX | Etiquetas: atomic capacity, charge charge, chemical electrophilicity, hardness, indices, klopman-peradejordi-gomez local method, net orientational parameter, proposed qsar, reactivity reactivity, softness, superdelocalizability, tables values @article{RN424,
title = {Some Remarks on the Interpretation of the Local Atomic Reactivity Indices within the Klopman-Peradejordi-Gomez (Kpg) Method. I. Theoretical Analysis},
author = { J.S. Gomez-Jeria and G.A. Kpotin},
url = {/brokenurl#<Go to ISI>://WOS:000428942500075},
doi = {DOI 10.23913/ride.v9i17.395},
issn = {0975-8585},
year = {2018},
date = {2018-01-01},
journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences},
volume = {9},
number = {1},
pages = {550-561},
abstract = {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.},
keywords = {atomic capacity, charge charge, chemical electrophilicity, hardness, indices, klopman-peradejordi-gomez local method, net orientational parameter, proposed qsar, reactivity reactivity, softness, superdelocalizability, tables values},
pubstate = {published},
tppubtype = {article}
}
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. |
Gomez-Jeria, J S; Robles-Navarro, A A Quantum Chemical Study of the Relationships between Electronic Structure and Cloned Rat 5-Ht2c Receptor Binding Affinity in N-Benzylphenethylamines Artículo de revista Research Journal of Pharmaceutical Biological and Chemical Sciences, 6 (3), pp. 1358-1373, 2015, ISSN: 0975-8585. Resumen | Enlaces | BibTeX | Etiquetas: binding chemical dft, docking, indices local n-benzylphenethylamines, qsar, reactivity reactivity, receptor receptor, serotonin @article{RN168,
title = {A Quantum Chemical Study of the Relationships between Electronic Structure and Cloned Rat 5-Ht2c Receptor Binding Affinity in N-Benzylphenethylamines},
author = { J.S. Gomez-Jeria and A. Robles-Navarro},
url = {/brokenurl#<Go to ISI>://WOS:000413298700185},
issn = {0975-8585},
year = {2015},
date = {2015-01-01},
journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences},
volume = {6},
number = {3},
pages = {1358-1373},
abstract = {We analyzed the relationships between the electronic structure and cloned rat 5-HT2C receptor binding affinity for a large group of N-Benzylphenethylamines. The electronic structure of the molecules was obtained at the B3LYP/6-31G(d,p) level with full geometry optimization. Three statistically significant equations were obtained. From them the requirements for a high affinity were inferred. The partial interaction pharmacophores, containing information for the synthesis of new molecular systems with enhanced affinity, are proposed.},
keywords = {binding chemical dft, docking, indices local n-benzylphenethylamines, qsar, reactivity reactivity, receptor receptor, serotonin},
pubstate = {published},
tppubtype = {article}
}
We analyzed the relationships between the electronic structure and cloned rat 5-HT2C receptor binding affinity for a large group of N-Benzylphenethylamines. The electronic structure of the molecules was obtained at the B3LYP/6-31G(d,p) level with full geometry optimization. Three statistically significant equations were obtained. From them the requirements for a high affinity were inferred. The partial interaction pharmacophores, containing information for the synthesis of new molecular systems with enhanced affinity, are proposed. |
