You are here: HomeNewsSeminar: THE FILTERING MECHANISM IN ENTEROBACTERIACEAE: FROM STRUCTURE TO TRANSPORT OF SMALL MOLECULES

on Thursday 5th July 11h (Aula QF), Dr. Sílvia Acosta Gutiérrez from the University of Cagliari (Italy), who is visiting Carme Rovira, will give the talk entitled:

THE FILTERING MECHANISM IN ENTEROBACTERIACEAE: FROM STRUCTURE TO TRANSPORT OF SMALL MOLECULES

Abstract text:
The evolution and widespread of resistant bacterial pathogens along with the failure in antibacterial drug discovery have turned simple treatable infections into deadly ones again. In this adverse scenario, a new molecular framework for identifying and developing new antibiotics is absolutely needed. The situation is particularly critical for Gram-negative bacteria where the presence of the additional outer membrane (OM) represents an extra physical barrier for any antibiotic to access its internal target. Today neither a robust screening method for permeation nor well-defined physical/chemical rules governing permeation through the OM are available.
General diffusion porins are expressed in the OM to facilitate the entry of polar molecules as ions, vitamins and nutrients; therefore, they are the main entrance for polar antibiotics to overcome the OM barrier. Nevertheless, little is known about the physical mechanism governing the filtering of these hourglass shaped water-filled channels. Starting from the structure of the main Outer Major Porins from four different species of Enterobacteriaceae, and different marketed antibiotics we propose a physical mechanism underlying transport and condense it in a computationally efficient scoring function. This new scoring function opens up the possibility for the computational screening of virtual libraries for molecules with enhanced permeability but also the rational design and modification of existing molecules to improve its permeability through OM porins filling an important gap in antibiotic drug discovery.

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Curs d'Introducció a la Química Computacional

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