Feb 20
Our paper Combining 1,3-ditriazolylbenzene and quinoline to discover a new G-quadruplex-interactive small molecule active against cancer stem-like cells was selected to be included in a special collection featuring cancer research and will have open access until March 31st.
Jul 19
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:
We welcome Dr. Michael at the group and send our best wishes for excellent scientific output and career development.
Mar 19
Dr. Bruno Gonçalves was hired to work on the project entitled Multidrug Resistance Reversal in Cancer: Natural Compounds as P-glycoprotein and Breast Cancer Resistance Protein Modulators. This project is financed by the Portuguese Science Foundation (FCT) to discover and develop novel molecules able of being dual modulators of ABC transporters. The computational chemistry studies will involve the study of the P-gp/ABCB1 and BCRP/ABCG2 transporters regarding drug recognition and efflux modulation mechanisms.
The goal is also to improve on the modulation ability of in-house molecules, obtained from natural sources. His work will also transmit relevant information aiming at guiding the derivatization of organic compounds, that will be supervised by Prof. Maria J.U Ferreira of iMed/FFUL.
The research to be developed will pursue the efforts previously published in the following representative papers:
We welcome Dr. Bruno at the group and send our best wishes for an excellent scientific output and career development.
Feb 19
Feb 19
Daniel dos Santos was invited to give a talk at the BioISI research institute of the Faculty of Sciences, University of Lisbon. The talk is scheduled to April 4th at 11:30.
The title of the talk is ABC Transporters in Health and Disease: Multidrug Resistance and Cystic Fibrosis. Daniel will talk about the work developed on reversing multidrug resistance mediated by transporters of the ABC family. This previous research will be linked to a new research line and an FCT financed project on cystic fibrosis (iDrugCF: Identification of New Drugs for Cystic Fibrosis; PTDC/MED-QUI/28800/2017).
Dec 18
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 of iMed/FFUL.
The research to be developed will follow the efforts previously published in the papers:
We welcome Dr. Daniela at the group and send our best wishes for an excellent scientific output and career development.
Jun 18
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).
Nov 17
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.
Nov 17
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.
Jul 17
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).
Apr 17
Final configuration of the MD refined ABCG2 homology structure with ATP is now available.
Mar 17
The paper titled About P-glycoprotein: a new drugable domain is emerging from structural data, was accepted by WIREs Comput. Mol. Sci.
Mar 17
Final configuration of the MD refined ABCG2 homology structure is now available.
Feb 17
Final configuration of the MD refined murine P-glycoprotein structure is now available.