141.
Kiralj R., Ferreira M. M. C., "A Priori Descriptors in QSAR: a Case
of Gram-Negative Bacterial Multidrug Resistance to b-Lactam
Antibiotics". Poços de Caldas, MG, 30/05-02/06/2005: 28a
Reunião Anual da Sociedade Brasileira de Química -
Química para o Desenvolvimento Sustentável e Inclusão
Social [28th Annual Meeting of the Brazilian Chemical Society - Chemistry
for Sustainable Development and Social Inclusion],
Livro de Resumos
Book of Abstracts], (2005) MD-015. Poster MD-015. Section: Medicinal
Chemistry.
______________________________________________________________________________________________________________
MD-015
A priori descriptors
in QSAR: a case of gram-negative bacterial multidrug resistance to b-lactam
antibiotics
Rudolf
Kiralj (PQ),* Márcia M. C. Ferreira (PQ). rudolf@iqm.unicamp.b
Instituto
de Química, Universidade Estadual de Campinas, Campinas 13083-862,
SP, Brasil.
Key
Words: a priori molecular descriptors, partial least squares,
exploratory analysis
A
priori molecular descriptors of sixteen b-lactams
(substrates of AcrAB-TolC efflux pump) were used in partial least squares
regression models (Q > 0.90, R > 0.95, SEV < 0.50) to
predict their efflux rates. Exploratory analysis showed four dimensional
character of the data set, related to molecular and side chain hydrophobicity/hydrogen
bonding potency and molecular amphiphilicity (mosaic character expressed
in terms of hydrophobicity/polar domains).
_______________________________________________________________________________________________________________
28a
Reunião Anual da Sociedade Brasileira de Química - SBQ