140.
Kiralj R., Ferreira M. M. C., "Quantitative Drug Structure - Complex
Geometry Relationships in b-Lactam Efflux
by Bacterial Multidrug Resistance Pump AcrAB-TolC". 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-014. Poster MD-014. Section: Medicinal Chemistry.
______________________________________________________________________________________________________________
MD-014
Quantitative Drug Structure
- Complex Geometry Relationships in b-Lactam
Efflux by Bacterial Multidrug resistance Pump AcrAB-TolC
Márcia
M. C. Ferreira (PQ), Rudolf Kiralj (PQ)*. rudolf@iqm.unicamp.b
Instituto
de Química, Universidade Estadual de Campinas, Campinas 13083-862,
SP, Brasil.
Key
Words: drug molecular descriptors, drug - pump geometry descriptors,
molecular graphics
Molecular
properties of sixteen b-lactams
(penicillins and cephalosporins) and four organic dyes were studied in
relation to existing drug-AcrB pump structures. These quantitative relationships
show that good b-lactam
substrates of AcrB act as elongated dipoles that preserve their initial
orientation along the whole efflux pathway, with R turned to the pore entrance.
_______________________________________________________________________________________________________________
28a
Reunião Anual da Sociedade Brasileira de Química - SBQ