Physics Department - University of Cagliari
Efflux-pumps, molecular modelling, molecular databases
The group in Cagliari has a long-term expertise in computational biophysics and uses complementary techniques ranging from molecular docking to molecular dynamics and quantum-chemical calculations. We have access to CPU- and GPU-based architectures available in a local computer room. In the last few years the group has been extensively involved in modelling drug efflux by RND multidrug within the IMI ND4BB – Translocation Project. As a part of the research activity of this project we have set up a database of force-field parameters and computed properties of antimicrobial compounds (http://ww.dsf.unica.it/translocation/db/). Recently, we have also investigated the dynamical features of MdfA, a multidrug transporter of the MSF family. Currently we are partners of the NIH - Project “Optimization of efflux avoidance and inhibition for antibiotic development” (PI H. Zgurskaya, University of Oklahoma – USA).
Application and development of computational tools to investigate: 1) the molecular mechanism of drug translocation within multidrug transporters; 2) the molecular determinants behind the very unspecific action by multidrug transporters; 3) the mechanism of action of inhibitors of multidrug transporters.