Translocation Transfer

Guiliano Malloci

Affiliation:

Physics Department - University of Cagliari

Contact:

Phone: +390706754911
Email: gmalloci@unica.it
Website: https://people.unica.it/giulianomalloci/ 

Key words:

Efflux-pumps, molecular modelling, molecular databases

Expertise:

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).

Role in the network:

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.

References:

• Alessio Atzori, Viveka N. Malviya ,Giuliano Malloci, Jürg Dreier, Klaas M. Pos, Attilio V. Vargiu, Paolo Ruggerone, Identification and characterization of carbapenem binding sites within the RND-transporter AcrB, Biochimica et Biophysica Acta (BBA) – Biomembranes 1861, 62 (2019)
• Venkata Krishnan Ramaswamy, Attilio V. Vargiu, Giuliano Malloci, Jürg Dreier & Paolo Ruggerone, Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters, Scientific Reports 7, 8075 (2017)
• Giuliano Malloci, Attilio V. Vargiu, Giovanni Serra, Andrea Bosin, Paolo Ruggerone and Matteo Ceccarelli, A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds, Molecules 20, 13997 (2015)