Computer Modeling

Dr. Michael González-Durruthy was hired to work on the project entitled iDrugCF: Identification of New Drugs for Cystic Fibrosis. This project is financed by the Portuguese Science Foundation (FCT) to discover and develop novel molecules able to rescue and potentiate the function hindered by mutations in the cystic fibrosis transmembrane conductance regulator (CFTR), a member of the ABC transporter family (ABCC7). The computational chemistry studies will generate structural models of wild-type (wt) and mutant CFTR and will identify novel compounds that rescue F508del and two other traffic mutants– N1303K and G85E– and optimize hit compounds in a hit-to-lead approach.

The research to be developed will use our experience in modeling ABC transporters previously published in the following representative papers:

• http://chemistrybits.com/2017/11/14/structure-function-relationships-in-abcg2-insights-from-molecular-dynamics-simulations-and-molecular-docking-studies/
• http://​http://chemistrybits.com/2013/07/22/molecular-docking-characterizes-substrate-binding-sites-efflux-modulation-mechanisms-within-p-glycoprotein/
• http://chemistrybits.com/2012/05/09/insights-p-glycoproteins-efflux-mechanism-obtained-molecular-dynamics-simulations/

We welcome Dr. Michael at the group and send our best wishes for excellent scientific output and career development.