Docente
Daniel J. V. A. Dos Santos

Resume

Daniel dos Santos (DdS) is PhD in Computational Chemistry by the Fac. of Sciences Univ. Porto since Dec. 18, 2003.The Phd research was financed by the competitive PRAXIS XXI FCT program and supervised by Prof. Dr. José A. N. Ferreira Gomes. In 2004 worked as a post-doc under the supervision of Prof. Dr. Leif Eriksson of the University of Uppsala and the University of Örebro, Sweden, developing computational studies on systems of biological and biochemical interest involving photodynamic therapy. After being awarded a competitive post-doc grant from FCT, DdS moved to Germany to work under the supervision of Prof. Dr. Florian Müller-Plathe at the International University of Bremen and at the Technical University of Darmstadt to study interfacial phenomena (2005-2006). For the 3rd and final post-doc grant year, DdS returned to Portugal in 2007 to work as a post-doc under the supervision of Prof. Dr. Rui Moreira at the Faculty of Pharmacy, University of Lisbon (FFUL). Since 2008, and for 5 years, Dds has won an FCT Ciência2007 competitive position at FFUL. In 2013 DdS was hired also through the FCT Ciência2008 program for 3.5 years at REQUIMTE/FCUP and after worked at REQUIMTE/FCUP hired directly by the research center. DdS is also an invited researcher at another top research center (iMed/FFUL) and presently is an Assistant Researcher at CBIOS/Lusófona University. DdS published 59 papers in international peer-reviewed journals, 3 book chapters, and 6 SCI abstracts with h-index=23/24 (Scopus/Web of Knowledge). All papers after PhD are independent of the PhD supervisor and most were published as the last/corresponding author, especially in the last 5 years. Most papers were published in Q1 journals mainly in Computational Chemistry, Medicinal and Pharmaceutical Chemistry/Biochemistry. DdS presented his work through 146 posters and 65 oral communications (19 invited; 8 in the last 5 years). DdS is developing its research line at CBIOS centered on multidrug resistance (MDR)/ABC transporters and participated in 4 recently concluded FCT-funded projects as leader of computational modeling tasks, funding the research line in grants and conference applications. Since 2020, DdS managed 4 projects as Co-PI (MDR, cystic fibrosis, mFAOD), led the computational team of other (MDM2/X-p53), managed 5 supercomputer projects for computer time in the National HPC infrastructure (2 PI, 3 Co-PI). Presently DdS manages or participates in 2 funded projects (FCT and ILIND/COFAC). Within the last 5 years, DdS concluded the supervision of 2 post-docs (3 years each) and another post-doc for half a year, and 5 young researchers funded by projects or by REQUIMTE (average one year each) and one master student (Malaria) with top grade. In the last five years, DdS concluded the supervision of 3 PhD students obtaining maximum grades. The best PhD thesis on Medicinal Chemistry about the Mechanism of MDR Reversal from in silico Pgp modeling was awarded by the Portuguese Chemical Society (SPQ) to one of my students in Jan. 2018 (Dr. Ricardo Ferreira) that developed computational research on MDR and P-glycoprotein under my supervision. Presently DdS supervises 2 PhD students. For experimental assays, chemical synthesis, and other collaborations DdS has an established network of national and international researchers. DdS participated in 10 academic juries of PhD and master vivas (4 in the last 5 years; 3 as main arguer). DdS is a member of the Scientific Board of CBIOS, a member of the Portuguese Chemical Society (SPQ), a founding member of the Computational Chemistry Group of SPQ, and a member of the Organizing/Scientific Committees of several national and international meetings. Presently, Dds is a board member of the Computational Chemistry Group of SPQ after being president for 3 years. DdS is also a member of the editorial boards of a scientific peer-reviewed journal and of a Portuguese journal about art and culture.

Graus

• Doutoramento
  Química
• Licenciatura
  Química

Publicações

Preprint

Journal article

• 2023-03-14, Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors, ACS Omega
• 2023, Long-range communication between transmembrane- and nucleotide-binding domains does not depend on drug binding to mutant P-glycoprotein, Journal of Biomolecular Structure and Dynamics
• 2023, Functional and structural impact of 10 ACADM missense mutations on human medium chain acyl-Coa dehydrogenase, Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease
• 2022, Urolithin B: Two-way attack on IAPP proteotoxicity with implications for diabetes, Frontiers in Endocrinology
• 2022, Discovery of MDM2-p53 and MDM4-p53 protein-protein interactions small molecule dual inhibitors, European Journal of Medicinal Chemistry
• 2021-08-28, Exploring the Monoterpene Indole Alkaloid Scaffold for Reversing P-Glycoprotein-Mediated Multidrug Resistance in Cancer, Pharmaceuticals
• 2021-01-15, Alkylated monoterpene indole alkaloid derivatives as potent P-glycoprotein inhibitors in resistant cancer cells, European Journal of Medicinal Chemistry
• 2021-01-01, Pedrolane, a Polycyclic Diterpene Scaffold Containing a Bicyclo[2.2.1]heptane System, from Euphorbia pedroi, Organic Letters
• 2020-12, Nitrogen-containing naringenin derivatives for reversing multidrug resistance in cancer, Bioorganic & Medicinal Chemistry
• 2020-06-17, Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity, Scientific Reports
• 2020-05-23, Activity to Breast Cancer Cell Lines of Different Malignancy and Predicted Interaction with Protein Kinase C Isoforms of Royleanones, International Journal of Molecular Sciences
• 2020-03-16, Molecular Docking Studies of Royleanone Diterpenoids from Plectranthus spp. as P-Glycoprotein Inhibitors, ACS Medicinal Chemistry Letters
• 2020, Identification of tetracyclic lactams as NMDA receptor antagonists with potential application in neurological disorders, European Journal of Medicinal Chemistry
• 2019-06-14, Combining 1,3-Ditriazolylbenzene and Quinoline to Discover a New G-Quadruplex-Interactive Small Molecule Active against Cancer Stem-Like Cells, ChemMedChem
• 2018, Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers, Journal of Natural Products
• 2018, Optimizing the flavanone core toward new selective nitrogen-containing modulators of ABC transporters, Future Medicinal Chemistry
• 2018, Discovery of a small-molecule protein kinase C delta-selective activator with promising application in colon cancer therapy, Cell Death & Disease
• 2017-11-14, Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies, Scientific Reports
• 2017, About P-glycoprotein: a new drugable domain is emerging from structural data, Wiley Interdisciplinary Reviews: Computational Molecular Science
• 2016, Probing the Azaaurone Scaffold against the Hepatic and Erythrocytic Stages of Malaria Parasites, ChemMedChem
• 2016, Optimizing the macrocyclic diterpenic core toward the reversal of multidrug resistance in cancer, Future Medicinal Chemistry
• 2015, Reversing cancer multidrug resistance: insights into the efflux by ABC transports from in silico studies, Wiley Interdisciplinary Reviews-Computational Molecular Science
• 2015, P-glycoprotein and membrane roles in multidrug resistance, Future medicinal chemistry
• 2015, Oxazoloisoindolinones with in vitro antitumor activity selectively activate a p53-pathway through potential inhibition of the p53-MDM2 interaction, European Journal of Pharmaceutical Sciences
• 2015, Molecular Dynamics Study of the Gold/Ionic Liquids Interface, Journal of Physical Chemistry B
• 2015, Indolo[3,2-c]quinoline G-quadruplex stabilizers: A structural analysis of binding to the human telomeric G-quadruplex, ChemMedChem
• 2015, Effect of replacing [NTf2] by [PF6] anion on the [BMIm][NTf2] ionic liquid confined by gold, Molecular Simulation
• 2015, Do adsorbed drugs onto P-glycoprotein influence its efflux capability?, Physical Chemistry Chemical Physics
• 2015, Do Drugs Have Access to the P-Glycoprotein Drug-Binding Pocket through Gates?, Journal of Chemical Theory and Computation
• 2015, A tryptophanol-derived oxazolopiperidone lactam is cytotoxic against tumors via inhibition of p53 interaction with murine double minute proteins, Pharmacological Research
• 2014, Probing the aurone scaffold against Plasmodium falciparum: Design, synthesis and antimalarial activity, European Journal of Medicinal Chemistry
• 2013, Synthesis, G-quadruplex stabilisation, docking studies, and effect on cancer cells of indolo[3,2-b]quinolines with one, two, or three basic side chains, ChemMedChem
• 2013, Molecular docking characterizes substrate-binding sites and efflux modulation mechanisms within P-glycoprotein., Journal of Chemical Information and Modeling
• 2013, Flavones as isosteres of 4(1H)-quinolones: Discovery of ligand efficient and dual stage antimalarial lead compounds, European Journal of Medicinal Chemistry
• 2013, Exploring the molecular basis of Qobc1complex inhibitors activity to find novel antimalarials hits, Molecular Informatics
• 2013, Enhancing macrocyclic diterpenes as multidrug-resistance reversers: Structure-activity studies on jolkinol D derivatives, Journal of Medicinal Chemistry
• 2013, Assessing the stabilization of P-glycoprotein's nucleotide-binding domains by the linker, using molecular dynamics, Molecular Informatics
• 2012, Insights on P-glycoproteins efflux mechanism obtained by molecular dynamics simulations, Journal of Chemical Theory and Computation
• 2012, Colon adenocarcinoma multidrug resistance reverted by Euphorbia diterpenes: Structure-activity relationships and pharmacophore modeling, Anti-Cancer Agents in Medicinal Chemistry
• 2011, Toward a better pharmacophore description of P-glycoprotein modulators, based on macrocyclic diterpenes from euphorbia species, Journal of Chemical Information and Modeling
• 2011, Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model, Physical Chemistry Chemical Physics
• 2011, Incorporation of basic side chains into cryptolepine scaffold: Structure-antimalarial activity relationships and mechanistic studies, Journal of Medicinal Chemistry
• 2011, Identification of new antimalarial leads by use of virtual screening against cytochrome bc1, Bioorganic and Medicinal Chemistry
• 2011, A quantum mechanical study of novel potential inhibitors of cytochrome bc1 as antimalarial compounds, International Journal of Quantum Chemistry
• 2010, Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study, European Journal of Medicinal Chemistry
• 2009, Properties and permeability of hypericin and brominated hypericin in lipid membranes, Journal of Chemical Theory and Computation
• 2009, Interfacial excess free energies of solid-liquid interfaces by molecular dynamics simulation and thermodynamic integration, Macromolecular Rapid Communications
• 2009, Erratum to 'Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer' [Chem. Phys. Lett. 463 (2008) 178] (DOI:10.1016/j.cplett.2008.08.021), Chemical Physics Letters
• 2009, Design, synthesis and structure-activity relationships of (1H-pyridin-4-ylidene)amines as potential antimalarials, Bioorganic and Medicinal Chemistry Letters
• 2008, Substituent effects on O-H and S-H bond dissociation enthalpies of disubstituted phenols and thiophenols, International Journal of Quantum Chemistry
• 2008, Modelling the behavior of 5-aminolevulinic acid and its alkyl esters in a lipid bilayer, Chemical Physics Letters
• 2008, Consistency of ion adsorption and excess surface tension in molecular dynamics simulations of aqueous salt solutions, Journal of Physical Chemistry C
• 2007, Theoretical study of sequence selectivity and preferred binding mode of psoralen with DNA, Research Letters in Physical Chemistry
• 2007, Theoretical prediction of binding modes and hot sequences for allopsoralen-DNA interaction, Chemical Physics Letters
• 2006, Permeability of psoralen derivatives in lipid membranes, Biophysical Journal
• 2004, Structure and properties of hexadecyltrimethylammonium chloride monolayers in contact with oil Films with different thicknesses, Journal of Physical Chemistry B
• 2003, Molecular dynamics study of a hexadecyltrimethylammonium chloride monolayer at the interface between two immiscible liquids, Langmuir
• 2002, Molecular dynamics study of the calcium ion transfer across the water/nitrobenzene interface, ChemPhysChem
• 1999, Application of the hypervolume Monte Carlo methods to a molten ionic system, Journal of Molecular Structure: THEOCHEM

Thesis / Dissertation

• 2003-12-18, PhD, Estudos Teóricos da Química de Interfaces [Theoretical studies on interfacial chemistry]
• 1996-07-31, Degree, Simulation of the Liquid-Vapour Equilibrium Using the Monte Carlo Method in the Gibbs Ensemble and the Gibbs-Duhem Integration Method

Book chapter

• 2011, Theoretical Study of Sequence Selectivity and Preferred Binding Mode of Psoralen with DNA, Physical Chemistry, Apple Academic Press
• 2006, Theoretical Studies of Photodynamic Drugs and Phototoxic Reactions, Modelling Molecular Structure and Reactivity in Biological Systems, The Royal Society of Chemistry
• 2004, Chain length effect on the structure of alkyltrimethylammonium chloride monolayers between two immiscible liquids, Trends in Colloid and Interface Science XVII, Springer Berlin Heidelberg

Website

• 2016, Computer Modeling, In this website, I publicize my research output, projects, collaborations, achievements, and any news related to my participation in conferences or any other relevant news., http://chemistrybits.com/

Conference abstract

• 2023-05-18, Designing novel spiropyrazoline oxindoles to dual target p53-MDM2/X PPIs
• 2022-11-01, Royleanone Analogues from Plectranthus spp. Demonstrate P-gp Inhibition and PKC Modulation
• 2012-07, Structure activity-relationships of P-Glycoprotein modulation using a small library of macrocyclic lathyrane diterpenes
• 2012-07, Modulation of P-Glycoprotein activity: Insights from docking studies
• 2011-08, Insights from P-Glycoprotein in-silico modelling
• 2011-08, Improved pharmacophore description of P-glycoprotein modulators

Conference poster

• 2024-05-19, Conformational Changes in ABCG2 Triggered by ATP, ISQBP2024- International Society of Quantum Biology and Pharmacology
• 2024-05-09, ATP Binding as Trigger for Unconventional Conformational Changes in BCRP, 4th Meeting of Young Biophysicists- Biophysics Festival
• 2023-11-10, Classification of molecules’ interaction with ABC transporters, V Jornadas CBIOS, Universidade Lusófona
• 2023-11-10, A triazole derivative inhibits lysyl oxidase like 2 and changes breast cancer cells migration, V Jornadas CBIOS, Universidade Lusófona
• 2023-10-26, Targeting lysyl oxidase like 2 to prevent breast cancer metastases, X Congresso Iberoamericano de Ciências Farmacêuticas
• 2023-10-26, A novel triazole inhibitor of lysyl oxidase like 2 alters breast cancer cell migration, III ASPIC-ASEICA International Meeting, Porto, Portugal
• 2023-09-10, Lysyl oxidase like 2: An enzyme at the crossroad of toxicology and pharmacology, EUROTOX 2023
• 2023-09-10, Lysyl oxidase like 2: An enzyme at the crossroad of toxicology and pharmacology
• 2023-07-24, Semi-synthetic abietane diterpenoids for breast cancer therapy: from molecular docking to protein kinase Ca activation, XXVIII Encontro Nacional da SPQ, Aveiro
• 2023-07-24, Development of novel dual p53-MDM2/4 protein-protein in- teractions inhibitors, XXVIII Encontro Nacional da SPQ
• 2023-07-24, A novel approach to discover abc transporter modulators, XXVIII Encontro Nacional da SPQ
• 2023-07-13, Overcoming multidrug resistance: search for human P-glycoprotein modulators and insights on drug efflux mechanism, III Bio.Natural
• 2023-07-05, Novel nanoformulations of royleanone diterpenoids from plec- tranthus spp. for MDR cancers, Ciência 2023
• 2023-07-05, ABC transporters: a novel approach for modulator discovery, RICT 2023– 57th International Conference on Medicinal Chemistry
• 2023-07-02, New formulations with royleanone derivatives from Plectranthus spp. to inhibit P-glycoprotein activity
• 2023-04-27, In silico study of (thio)xanthones-mediated P-glycoprotein activation, II TOXRUN International Congress
• 2023-04-20, Metabolism-insulin secretion coupling in pancreatic beta-cells: the protective role of urolithin B towards IAPP aggregation, insulin release and mitochondrial respiration
• 2023-04-04, Computational studies on the human ABCB1 trans- porter, aiming at reversing multidrug resistance, 15th Physical-Chemistry Meeting of the Portuguese Chemical Society
• 2023-03-18, P-glycoprotein inhibition of royleanone diterpenoids derivatives from Plectranthus spp.: potential new formulations, International Symposium on Medicinal and Aromatic Plants SIPAM-6
• 2023, Royleanone analogues from Plectranthus spp. demonstrate P-gp inhibition and PKC modulation, The 8th International Electronic Confer- ence on Medicinal Chemistry
• 2022-05-17, Royleanone ester derivatives from plectranthus spp. as p-gp inhibitors, Ciência 2022
• 2021-11-01, Inhibition of P-glycoprotein activity to overcome multidrug resistance in cancer with new diterpene royleanones from Plectranthus spp, 7th International Electronic Conference on Medicinal Chemistry (ECMC 2021)
• 2021-06-16, Structural optimization of spiropyrazoline oxindoles to act as dual MDM2/X inhibitors, iMed.ULIsboa Meeting 2021
• 2021-06-16, Prospects for pharmacological intervention on mitochondrial medium-chain acylcoa dehy- drogenase deficiency: Targeting unstable regions, iMed.ULIsboa Meeting 2021
• 2021-06-16, Monoterpene indole alkaloid derivatives as ABCB1 inhibitors in resistant cancer cells, iMed.ULIsboa Meeting 2021
• 2021-06-16, ATP-induced structural changes in the ABCG2 transport channel studied by molecular dynamics simulations, iMed.ULIsboa Meeting 2021
• 2021-03-29, Targeting the most common mutation in medium-chain acyl-CoA dehydrogenase with pharmacological chaperones: a breakthrough, 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry
• 2021-03-29, Reversing multidrug resistance in cancer using indole alkaloid derivatives: in silico studies, 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry
• 2021-03-29, New insights into BCRP efflux mechanism through Molecular Dynamics Simulations, 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry
• 2021-03-29, Investigations on the CFTR Ion Channel through Molecular Dynamics, 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry
• 2021-03-29, Decoding P-glycoprotein efflux mechanism: the role of substrate binding on signal transmission, 14th Meeting of Physical Chemistry and III Symposium of Computational Chemistry
• 2020-03-25, Modeling Structural Properties of CFTR Ion Channel: Toward Rational Design of New Cystic Fibrosis Potenciators , 17th ECFS Basic Science Conference
• 2020-03-25, Deeper understanding the CFTR ion channel behavior through Computational studies , 17th ECFS Basic Science Conference
• 2019-12-20, Theoretical insight from molecular dynamics simulations into the structural and functional understanding of of human ABCG2, EJIBCE 2019
• 2019-12-20, Computational studies on the CFTR ion channel , EJIBC2019
• 2019-07-28, Tartgeting new P-glycoprotein drugable site through molecular docking techniques , Natural Products in Drug Discovery and Human Health
• 2019-07-28, Insights from molecular dynamics simulations for a deeper understanding of the molecular mechanism of human ABCG2 , Natural Products in Drug Discovery and Human Health
• 2019-07-28, Indole alkaloidsderivatization effect on MDR reversal assessed by molecular docking , Natural Products in Drug Discovery and Human Health
• 2019-07-24, Royleanones derivatives from Plectranthus spp. as new P-glycoprotein inhibitors, XXVI Encontro Nacional da SPQ (XXVI ENSPQ)
• 2018-12-13, Terpenoids from Euphorbia pedroi: phytochemical studies, biological evaluation and in silico characterization , COST Action CM1407, 5th MC/WG Meeting
• 2018-12-13, Overcoming multidrug resistance in cancer: generation of a library of indole alkaloid derivatives , COST Action CM1407
• 2018-12-13, Cytotoxic derivatives of 6,7-dehydroroyleanone and 7a-acetoxy-6ß-hydroxyroyleanone , COST Action CM1407
• 2018-11-13, Bicyclic lactams as potential inhibitors of the NMDA receptor , 4th International Electronic Conference on Medicinal Chemistry
• 2018-06, New selective activator of PKC with promising application in colon cancer therapy , Chemistry at ULisboa (3ECQUL)
• 2017-07-20, Reversing multidrug resistance (MDR) in cancer cells by targeting P-glycoprotein, 1º Encontro do Colégio de Química da Universidade de Lisboa
• 2017-07-20, How can in silico methodologies contribute to understand the molecular basis of drug efflux mediated by human P-Glycoprotein?, 1º Encontro do Colégio de Química da Universidade de Lisboa
• 2017-07-16, Optimizing the flavanone core towards a new generation of multiple ABC transporters efflux modulators, XXV Encontro Nacional da SPQ (XXV ENSPQ)
• 2017-05-31, New v-shape modular ligands: synthesis, biophysical, biochemical and in silico studies , G4thering 2017
• 2016-12-21, Unveiling the human p-glycoprotein efflux mechanism: Insights on drug binding and signal transmission pathways, EJIBCE 2016
• 2016-12-21, Molecular dynamics studies on the ABCG transporter family, EJIBCE 2016
• 2016-07-14, Decoding the efflux mechanism of human p-glycoprotein transporter, 8th iMed.Ulisboa post-graduate students meeting
• 2016-07-14, Alkylated naringenin derivatives as P-glycoprotein efflux modulators, 8th iMed.ULisboa Post-Graduate Students Meeting & 1st i3DU Meeting, 2016
• 2016-06-22, Decoding the human p-glycoprotein efflux mechanism i: How mutations induce structural changes, 1st Simposium on Computational Chemistry
• 2016-06-22, Behaviour of strongly associating water/alcohol interfaces, 12th Physical-Chemistry Meeting of the Portuguese Chemical Society
• 2016-01, OXAZ-1: A tryptophanol-derived oxazolopiperidone lactam with promising antitumor activity via dual inhibition of the p-53-MDM2/MDMX interaction, EACR- European Association for Cancer Research
• 2016, Structure-activity Relationships for the Multidrug-Resistance (MDR) reversal capabilities of a small library of diterpenic derivatives, COST ACTION CM1407- 1st Training School
• 2015-12-18, Insights on molecule recognition and substrate specificity by p-glycoprotein, EJIBCE 2015
• 2015-07-15, An in silico method towards macrocyclic diterpenic core derivatization, 7th Post-Graduate iMed.UL students Meeting
• 2015-07-01, Hints on macrocyclic diterpenic core derivatization by an optimized in silico method , XXIV Meeting of the Portuguese Chemical Society (XXIV ENSPQ)
• 2014-12-18, Insights on P-glycoprotein and membrane function upon drug adsorption, EJIBCE 2014
• 2014-09-12, Phytochemical study of Euphorbia pedroi: Searching for new multidrug resistance reversers, 1st EFMC Young Medicinal Chemist Symposium
• 2014-09-12, P-glycoprotein/membrane role on multidrug resistance: Insights from in silico studies, 1st EFMC Young Medicinal Chemist Symposium
• 2014-09-12, G-Quadruplex stabilisation by novel indolo[3,2-c]quinolines , 1st EFMC Young Medicinal Chemist Symposium
• 2014-09-07, Toward the structure of oxidation site of P. falciparum bc1 complex , 23rd International Symposium on Medicinal Chemistry
• 2014-09-07, Targeting the Qi binding site of cytochrome bc1 complex to design new antimalarials , 23rd International Symposium on Medicinal Chemistry
• 2014-09-07, G-Quadruplex stabilization by novel indolo[3,2-c]quinolines, 23rd International Symposium on Medicinal Chemistry
• 2014-09-07, Chiral oxazololactams: A novel chemotype of p53–mdm2 interaction inhibitors with potential antitumor activity , 23rd International Symposium on Medicinal Chemistry
• 2014-09-04, Chiral induced cyclocondensation reactions: a versatile approach to obtain a new class of NMDAR antagonists , 10o Encontro Nacional de Química Orgânica
• 2014-07-21, Molecular dynamics simulations of BMIM based ionic liquids at a gold surface , Liquids 2014
• 2014-07-02, Towards a rational optimization of the macrocyclic diterpenic core: an in silico prediction method to guide chemical derivatization , 6th Post-Graduate iMed.UL students Meeting
• 2014-06-29, An in silico approach towards drug interaction with P-glycoprotein and lipid bilayer on multidrug resistance, ESMEC 2014- European School of Medicinal Chemistry
• 2013-09-04, Towards more potent jolkinol D derivatives: how can docking studies guide chemical derivatization?, 10o Encontro Nacional de Química Orgânica
• 2013-09-04, Probing the chemical space around aurone scaffold– improving an- timalarial activity , 10o Encontro Nacional de Química Orgânica
• 2013-07-18, Synthesis and biological evaluation of indoloquinolizidines as NMDAR antagonists , 5th Post-Graduate iMed.UL students Meeting
• 2013-07-18, Modelling the oxidation site of plasmodium falciparum bc1 complex , 5th Post-Graduate iMed.UL students Meeting
• 2013-06-27, Development and validation of a homology model of type II phosphomannose isomerase, TheoBio-2013
• 2013-06-25, Modelling the oxidation site of plasmodium falciparum bc1 complex , III Escuela de Verano de la SEQT: Medicinal Chemistry in Drug Discovery the Pharma Prespective
• 2013, Simulating changes in physical properties with chain length in [Cnmim] [NTf2] ionic liquids , 1st Cluster Workshop in Materials and Nanotechnology
• 2013, Modelling the oxidation site of plasmodium falciparum bc1 complex , EJIBCE 2013
• 2013, Free energy studies addressing P-glycoprotein multidrug resistance phenomena, EJIBCE 2013
• 2013, Computational studies on the P-glycoprotein efflux modulation, EJIBCE 2013
• 2012-12-20, Synthesis and biological evaluation of novel aurone derivatives as potential anti- malarial agents , 4th Post-Graduate iMed.UL students Meeting
• 2012-12-20, Exploring a new target in the bc1 complex of plasmodium falciparum– the Qi pocket , 4th Post-Graduate iMed.UL students Meeting
• 2012-12-20, A new classification algorithm for improving identification of p-glycoprotein substrates and modulators, 4th Post-Graduate iMed.UL students Meeting
• 2012-11-28, P-glycoprotein and multidrug resistance: Characterising the differences between substrates and modulators by molecular docking , 3rd National Meeting on Medicinal Chemistry
• 2012-11-28, Exploring a new target in the bc1 complex of Plasmodium falciparum— the Qi pocket , 3rd National Meeting on Medicinal Chemistry
• 2012-09-09, Synthesis and biological evaluation of novel aurone derivatives as potential anti-malarial agents, 2nd Meeting of the Paul Ehrlich MedChem Euro-PhD Network
• 2012-09-02, Development of novel aurone derivatives as potential antimalarial agents , EFMC-ISMC 2012: 22nd International Symposium on Medicinal Chemistry
• 2012-09-02, A molecular dynamics view on the efflux mechanism of p-glycoprotein , EFMC-ISMC 2012: 22nd International Symposium on Medicinal Chemistry
• 2012-08-26, Toward a deeper understanding of the modulation activity and specificity of p-glycoprotein , 19th EuroQSAR: Knowledge Enabled Ligand Design
• 2012-08-26, Insights on macrocyclic lathyrane diterpenes as multidrug reversers: structure-activity relationships and docking studies, 19th EuroQSAR: Knowledge Enabled Ligand Design
• 2012-07-28, Modulation of p-glycoprotein activity: Insights from docking studies , ICNPR, International Congress on Natural Products Research 2012
• 2012-06-26, G-Quadruplex and duplex DNA stabilization by indoloquinoline derivatives , 13th Tetrahedron Symposium: Challenges in Bioorganic & Organic Medicinal Chemistry
• 2012, Reversal of P-glycoprotein-mediated multidrug resistance in cancer cells: Structure-activity studies on jolkinol D derivatives , 4th Post-Graduate iMed.UL students Meeting
• 2011-12-12, Discovery of new bc1 complex inhibitors as potential antimalarial drugs using structure-based virtual screening , 3rd Post-Graduate iMed.UL students Meeting
• 2011-12-11, Studying the P-glycoprotein efflux pump by molecular dynamics , 3rd Post-Graduate iMed.UL students Meeting
• 2011-09-04, Insights from p-glycoprotein in-silico modelling, 59th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research
• 2011-09-04, Improved pharmacophore description of P-glycoprotein modulators , 59th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research
• 2011-08-14, Towards new bc1 complex inhibitors as antimalarial drugs: a virtual screening approach, Advanced School on Chemistry: natural products, medicinal chemistry and organic synthesis integrated solutions for tomorrow’s world
• 2011-07-03, Studying the p-glycoprotein efflux pump by molecular dynamics, XXII Meeting of the Portuguese Chemical Society
• 2011-07-03, Development of a new pharmacophore model for p-gp modulators based on lathyrane and jatrophane-type diterpenoids, XXII Meeting of the Portuguese Chemical Society
• 2011-06-08, Searching for new bc1 complex inhibitors as antimalarial drugs using virtual screening , 5th Theoretical Biophysics Symposium
• 2011-06-08, Insights from p-glycoprotein molecular dynamics simulations, 5th Theoretical Biophysics Symposium
• 2011-06-08, A new and better pharmacophore model of p-glycoprotein modulators , 5th Theoretical Biophysics Symposium
• 2010-11-28, Using computational chemistry to find new and more potent antimalarial drugs, 2nd National Meeting on Medicinal Chemistry
• 2010-11-28, Towards a better pharmacophore description of p-gycoprotein substrates , 2nd National Meeting on Medicinal Chemistry
• 2010-11-28, Ligand and structure-based virtual screening in the discovery of new antimalarial leads, 2nd National Meeting on Medicinal Chemistry
• 2010-09-12, Using computational chemistry to find new and more potent antimalarial drugs, Celebrating Computational Biology: A Tribute to Frank Blaney
• 2010-09-05, Synthesis and SAR of quinolonimines as potential antimalarials, EFMC-ISMC 2010
• 2010-09-05, Synthesis and SAR of flavones as potential antimalarial scaffold , EFMC-ISMC 2010
• 2010-08-22, Quinolonimines as novel antimalarial leads , Fall 2010 National Meeting & Exposition
• 2010-04-21, Fighting malaria: a computational approach , 2nd PYCheM: Portuguese Young Chemists Meeting
• 2009-07-12, Design of caspase-3 inhibitors as potential therapeutic agents , ESOC 2009: 16th European Symposium on Organic Chemistry
• 2009-07-01, Vinylsulfone as a Michael acceptor scaffold in the design of caspase-3 inhibitors , 8th National Meeting on Organic Chemistry of the Portuguese Chemical Society
• 2009-07-01, Analogues of bioactive natural alkaloid cryptolepine: Molecular docking simulations with a 12-mer double-stranded oligonucleotide , 8th National Meeting on Organic Chemistry of the Portuguese Chemical Society
• 2009-07-01, 4-pyridonimines: A new scaffold for antimalarial chemotherapy , 8th National Meeting on Organic Chemistry of the Portuguese Chemical Society
• 2009-06-29, Properties and permeability of hypericin derivatives in lipid membranes with and without cholesterol, 4th Theoretical Biophysics Symposium
• 2009-06-29, Design of new potential inhibitors for caspase-3 based on vynil sulphones— a docking study , 4th Theoretical Biophysics Symposium
• 2009-03-22, Design, synthesis and SAR of (1H-pyridin-4-ylidene)amines as potential antimalarials , Drug Discovery for Protozoan Parasites
• 2009-02-18, Discovery of potential antimalarial bc1 complex inhibitors trough virtual screening, 1st Post-Graduate iMed.UL students Meeting
• 2008-11-13, Novel (1H-pyridin-4-ylidene)amines as potential antimalarials , 1° Encontro Nacional de Qui´mica Terape^utica
• 2008-11-13, In silico drug design: New potential inhibitors for caspase-3 based on vinylsulfones as lead , 1° Encontro Nacional de Qui´mica Terape^utica
• 2008-10-15, Novel 4(1H-pyridonimines as potential cytochrome bc1 inhibitors in Plasmodium falciparum , 1st PYCheM: Portuguese Young Chemists Meeting
• 2008-08-31, The (1h-pyridin-4-ylidene)amine scaffold as potential antimalarial lead, EFMC-ISMC 2008: XXth International Symposium on Medicinal Chemistry
• 2008-07-10, Properties and permeability of hypericin and brominated hypericin in lipid membranes, 1st Portuguese-Spanish-British Joint Biophysics Congress
• 2008-07-10, New allopsoralen derivatives: photoreactivity and membrane partition , 1st Portuguese-Spanish-British Joint Biophysics Congress
• 2008-06-25, (1H-pyridin-4-ylidene)amines scaffold as a lead for the development of cytochrome bc1 inhibitors and antimalarial compounds, Cambridge Healthtech Institute’s Eighth Annual Structure-Based Drug Design
• 2008-01-28, New allopsoralen derivatives: photoreactivity and membrane partition , First Internal Meeting of iMed.UL
• 2007-06-16, New allopsoralens derivatives: photoreactivity and membrane partition, 3rd Theoretical Biophysics Symposium
• 2006-11-11, Surface tension of structured interfaces: a computational approach, Rhein-Main Molecular Modelling Workshop
• 2006-11-11, Molecular dynamics simulation of the liquid-vapor interface of aqueous salt solutions, Rhein-Main Molecular Modelling Workshop
• 2006-10-13, Theoretical studies of photodynamic drugs and phototoxic reactions , Medicinal Chemistry in the 21st Century
• 2006-06-11, Probing strongly associating liqui-liquid interfaces , Seventh Liblice Conference on the Statistical Mechanics of Liquids
• 2005-09-05, Modelling Pisum sativum short-chain dehydrogenases/reductases enzymes , Modelling Interac- tions in Biomolecules II
• 2005-07-20, Surface tension of structured interfaces: a computational approach, Fifth Congress of the International Society for Theoretical Chemical Physics
• 2005-05-05, Surface tension of structured interfaces: a computational approach, 7th Physical- Chemistry Meeting of the Portuguese Chemical Society
• 2005-05-05, A molecular dynamics study of the interfacial tension behaviour of alcohol–water liquid interfaces, 7th Physical- Chemistry Meeting of the Portuguese Chemical Society
• 2004-09-15, Anoxic psoralen lipid peroxidation , ESPA–2004: Electronic structure principles and applications
• 2004-09-08, Anoxic psoralen lipid peroxidation , QUITEL–2004: XXX Congresso Internacional de Químicos Teóricos de Expressão Latina
• 2003-07-16, Chain length effect on the structure of a alkyltrimethylammonium chloride monolayer between two immiscible liquids, NATO-ARW: Computational Methods for Polymers and Liquid Crystalline Polymers
• 2002-09-22, Chain length effect on the structure of a alkyltrimethylammonium chloride monolayer between two immiscible liquids , ECIS–2002: XVI Conference of the European Colloid and Interfacial Society
• 2002-09-09, A molecular dynamics study of a hexadecyltrimethylammonium chloride monolayer with an added oil layer , NATO–ASI 2002: Computer Simulations of Surfaces and Interfaces
• 2001-09-21, A surfactant monolayer at the interface between two immiscible liquids, II REQUIMTE Meeting
• 2001-09-16, A molecular dynamics study of a surfactant monolayer , ECIS–2001: XV Conference of the European Colloid and Interfacial Society
• 2001-09-10, A surfactant monolayer at the interface between two immiscible liquids , SIMU: Bridging the Time Scale Gap
• 2000-09-04, Charge transfer process between two immiscible liquids , EUCO–CC3: Third European Conference on Computational Chemistry