Mu.Ta.Lig - COST ACTION CA15135


14 June 2016


General information

Name: Guedes
Surname: Rita
Cell phone number with international prefix: +351966666910
Country: Portugal
Affiliation: University of Lisbon, Faculty of Pharmacy
Gender: F X M
Year of the PhD title: 2003
Personal web page:
Previous COST participation: No x Yes


List of 10 selected publications within last 5 years

1. Areias, LRP, Ruivo, EFP, Goncalves, LM, Duarte, MT, Andre, V, Moreira, R, Lucas, SD, Guedes, RC. A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors. RSC ADVANCES 2015; 5:  51717-51721.
2. Lucas SD, Gonçalves LM, Afonso LM, Correia HF, Da Costa EMR, Guedes RA, Moreira R, Guedes RC. Optimization of O3-Acyl Kojic Acid Derivatives as Potent and Selective Human Neutrophil Elastase Inhibitors. J Med Chem 2013; 56: 9802–9806.
3. Mugumbate G, Newton AS, Rosenthal PJ, Gut J, Moreira R, Chibale K, Guedes, R C. Novel anti-Plasmodial hits identified by virtual screening of the ZINC database. J Comput Aid Mol Des 2013; 27: 859-871.
4. Lucas SD, Gonçalves LM, Cardote TA, Correia HF, Moreira R, Guedes RC. Structure based virtual screening for discovery of novel human neutrophil elastase inhibitors. Med Chem Commun 2012; 3: 1299-1304.
5. Estácio SG, Moreira R, Guedes RC. Characterizing the dynamics and ligand-specific interactions in the human leukocyte elastase through molecular dynamics simulations. J Chem Inf Mod 2011; 51: 1690-1702.
6. Carreiro, E. P., Louro, P., Adriano, G., Guedes, R. A., Vannuchi, N., Costa, A. R., Antunes, C. M. M.,, Guedes R. C., Burke, A. J., “3-Hydroxypyrrolidine and (3,4)-dihydroxypyrrolidine derivatives: Inhibition of rat intestinal α-glucosidase”, Bioorg. Chemistry, 2014, 54, 81-88, DOI: 10.1016/j.bioorg.2014.04.007
7. Montalbano, F., Leandro, J., Farias, G. D. V. F., Lino, P. R., Guedes, R. C., Vicente, J. B., Leandro, P., Gois, P. M. P., “Phenylalanine iminoboronates as new phenylalanine hydroxylase modulators” RSC ADVANCES, 2014, 4, 105, 61022-61027; DOI: 10.1039/c4ra10306h
8. Madeira, P. J. A., Sitoe, A. R. F., Gonçalves, D., Rodrigues, T., Guedes, R. C., Lopes, F., Moreira, R., Bronze, M. R., Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4(1H)-Imine Derivatives, J. Am. Soc. Mass. Spectrom., 2014, DOI: 10.1007/s13361-014-0940-x
9. Oliveira, R., Guedes, R. C., Meireles, P., Albuquerque, I. S., Gonçalves, L.M., Pires, E., Bronze, M. R., Gut, J., Rosenthal, P. J., Prudêncio, M., Moreira, R., O’Neill, P. M., and Lopes, F., Tetraoxane–Pyrimidine Nitrile Hybrids as Dual Stage Antimalarials, J. Med. Chem., 2014, 57, 4916–4923, DOI: 10.1021/jm5004528
10. Carrasco, M. P., Newton, A.S., Gonçalves, L., Góis, A., Machado, M., Gut, J., Nogueira, F., Hänscheid, T., Guedes, R. C., Dos Santos, D. J., Rosenthal, P.J., Moreira, R., Probing the aurone scaffold against Plasmodium falciparum: Design, synthesis and antimalarial activity, Eur J Med Chem., 2014, 80, 523-34. DOI: 10.1016/j.ejmech.2014.04.076


Main skills and expertise (up to 5)

1.      Computational Chemistry
2.      Medicinal Chemistry
3.      Virtual Screening
4.      Molecular Docking
5.      Homology Modeling


Main equipment/facilities available in the participants’ lab (up to 5)

1.      Scientific Cluster facility



Short personal activity proposal for the COST Action CA15135 (max 1000 characters)

My research activities are concerned with the application of in silico methods like homology modelling, molecular docking, virtual screening, pharmacophore modelling, de novo design, molecular dynamics and quantum mechanics to discover, develop and optimise new therapeutic drugs. Guedes’s research group works in a close collaboration with others groups inside Medicinal chemistry Group and iMed.ULisboa complementing the synthetic medicinal chemistry and molecular pharmacology programs. The integration of the computer-aided discovery and design, synthetic medicinal chemistry, molecular pharmacology, and biochemistry research lines of the iMed.ULisboa allows the investigation of the structure and function of a portfolio of pharmaceutically relevant proteins, including targets against inflammation, cancer, metabolic, infectious and neglected tropical diseases.

·         Human Proteasome

·         Human Elastase

·         Falcipains, Bc1

·         HDAC’s

·         APE1

·         HIV-2

I have an excellent track record and broad experience in drug design and computational medicinal chemistry, with a special focus on enzyme inhibitors (binding and interactions). I obtained my PhD in 2003 and I published more than 55 papers in international journals since year 2000 in good med-chem journals. I have a broad background in training (3 postdocs, 4 PhD students, 9 master students and several project students), leadership (as a PI and also as a team member in several projects FCT-funded grants), and a recognized expertise in in silico methodologies.


Work Group preference: score from 1 (preferred) to 4 (not preferred)

Work Group of the CA15135 COST Action Score
WG1: Development of new chemical entities 1
WG2: Selection of biological targets and assessment of biological data 4
WG3: Development of chemical databases 3
WG4: Development of Computational methods for multiple ligand design and discovery 2