Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/58653
Type: Artigo de periódico
Title: QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS FOR 1,4-DIHYDROPYRIDINE CALCIUM-CHANNEL ANTAGONISTS (NIFEDIPINE ANALOGS) - A QUANTUM CHEMICAL/CLASSICAL APPROACH
Author: GAUDIO, AC
KOROLKOVAS, A
TAKAHATA, Y
Abstract: A quantum chemical (AM1) combined with a classical study of structure-activity relationships for 1,4-dihydropyridines (nifedipine analogues) was performed. The biological data were taken from the literature. The quantum chemical parameters tested were energies of HOMO and LUMO, dipole moment (total and partial), hardness, Mulliken electronegativity, frontier orbital indices, and others. Also tested were classical parameters like Hansch hydrophobic constant, pi; Hammett electronic constant for the mete position, sigma(m); and the Verloop sterimol parameters, B-1 and L. The van der Waals volume was also tested. The pharmacological activities of the para monoderivatives are negatively correlated with the molecular volume, i.e. a steric factor. The meta position of the phenyl ring is affected by steric and electronic parameters, whereas the ortho position seems to be affected by hydrophobic and electronic parameters.
Editor: Amer Pharmaceutical Assn
Rights: fechado
Identifier DOI: 10.1002/jps.2600830809
Date Issue: 1994
Appears in Collections:Unicamp - Artigos e Outros Documentos

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