Computer Modeling

Final configuration of the MD refined hPgp homology structure is now available.

Dr. Daniela Peixoto was hired to work on the project entitled Drug Discovery for p53 PPI-targets. This project is financed by the Portuguese Science Foundation (FCT) to discover and develop novel molecules able of inhibiting the p53–MDM2/X interaction. The computational chemistry studies will involve the discovery of novel putative inhibitors using a combination of pharmacophore, docking and virtual screening of drug like databases following a hit to lead strategy. In-house hits will also enter optimizations stages using similar computational strategies. Her work will also transmit relevant information for the organic synthesis supervised by Dr. Maria M.M. Santos.

The research developed will follow the efforts previously published in the papers:

• http://chemistrybits.com/2015/03/23/tryptophanol-derived-oxazolopiperidone-lactam-cytotoxic-tumors-via-inhibition-p53-interaction-murine-double-minute-proteins/
• http://chemistrybits.com/2015/01/13/oxazoloisoindolinones-vitro-antitumor-activity-selectively-activate-p53-pathway-potential-inhibition-p53-mdm2-interaction/

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

Daniel J.V.A. dos Santos was elected new President of the Computational Chemistry Group of the Portuguese Chemical Society (SPQ) at the 13th Physical-Chemistry Meeting and II Symposium of Computational Chemistry of the Portuguese Chemical Society, in Faro, Portugal.

According to the new SPQ rules, the presidency is conducted by two presidents: new and senior (Dr. Richard Gomes, of  CICECO, University of Aveiro, Portugal).

The manuscript titled Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies submitted for review to Scientific Reports exactly one month before the ABCG2 cryo-EM structure was deposited in Protein Data Bank was accepted, already revised and will be available soon. All data analysis was re-discussed taking into account this new experimental information. Both ABCG2 structures are available for download.

David Cardoso won a PhD scholarship by the iMed.UL MedChemTrain PhD program to develop his studies named Plant derived compounds for targeting multidrug resistance in cancer with the computational part supervised by Dr. Daniel J.V.A. dos Santos. We welcome him at the group and send our best wishes for the next 3 years. The PhD work will be supervised by Prof. Maria J. U. Ferreira, leader of the Natural Products Chemistry group of iMed.UL.

Cátia Alexandra Marques Bonito Ferreira has won a PhD scholarship by the Portuguese Science Foundation  to develop her studies named Overcoming Multidrug Resistance: Search for Human P-glycoprotein Modulators and Insights on Drug Efflux Mechanism. We welcome her at the group and send our best wishes for the next 4 years. The PhD work will be co-supervised by Prof. Natália Cordeiro (FCUP, Portugal) and Jean-Pierre Gillet (University of Namur, Belgium).

Final configuration of the MD refined ABCG2 homology structure with ATP is now available.

The paper titled About P-glycoprotein: a new drugable domain is emerging from structural data, was accepted by WIREs Comput. Mol. Sci.

Final configuration of the MD refined ABCG2 homology structure is now available.

Final configuration of the MD refined murine P-glycoprotein structure is now available.