A. Leitão

发表

Tudor I. Oprea, T. Oprea, A. Tropsha, 2011, Methods in molecular biology.

Recent Trends in Structure‐Based Drug Design and Energetics

I. Polikarpov, A. Andricopulo, R. Guido, 2010 .

In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors.

A. Andricopulo, A. Leitão, C. Montanari, 2008, European journal of medicinal chemistry.

Synthesis and structure-activity relationship of nitrile-based cruzain inhibitors incorporating a trifluoroethylamine-based P2 amide replacement.

P. Kenny, A. Leitão, D. De Vita, 2019, Bioorganic & medicinal chemistry.

On the use of porous nanomaterials to photoinactivate E. coli with natural sunlight irradiation

A. Leitão, R. Albuquerque, R. C. Leitão, 2015 .

Experimental study and computational modelling of cruzain cysteine protease inhibition by dipeptidyl nitriles.

C. Laughton, J. Lameira, A. M. dos Santos, 2018, Physical chemistry chemical physics : PCCP.

Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors

C. Laughton, A. Leitão, G. Sartori, 2019, bioRxiv.

N-(2-hydroxy)-propyl-3-trimethylammonium, O-palmitoyl chitosan: Synthesis, physicochemical and biological properties.

S. Ribeiro, F. I. Boni, M. Gremião, 2021, International journal of biological macromolecules.

Proteolytic processing in autophagy

A. Leitão, J. Machado-Neto, J. Machado‐Neto, 2022, Proteolytic Signaling in Health and Disease.

Mapping the S1 and S1’ subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents

J. Bajorath, Erik Gilberg, M. Gütschow, 2020, PLoS neglected tropical diseases.

Molecular design aided by random forests and synthesis of potent trypanocidal agents as cruzain inhibitors for Chagas disease treatment

C. Laughton, A. Leitão, D. De Vita, 2020, Chemical biology & drug design.

Mapping the S1 and S1’ subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents

J. Bajorath, Erik Gilberg, M. Gütschow, 2019, bioRxiv.

Characterization, solubility and biological activity of amphihilic biopolymeric Schiff bases synthesized using chitosans.

B. Moerschbacher, A. Leitão, É. Cavalheiro, 2019, Carbohydrate polymers.

Three-dimensional models of non-steroidal ligands: A comparative molecular field analysis

A. Leitão, C. Montanari, I. R. D. Menezes, 2006, Steroids.

Optimization strategy of single-digit nanomolar cross-class inhibitors of mammalian and protozoa cysteine proteases.

J. Lameira, A. Leitão, J. Ribeiro, 2020, Bioorganic chemistry.

Photolysis of parabens using medium-pressure mercury lamps: Toxicity effects in MCF7, Balb/c 3T3 cells and Ceriodaphnia dubia.

P. L. S. Bergo, G. Tremiliosi‐Filho, A. Leitão, 2018, Chemosphere.

Predicting the affinity of halogenated reversible covalent inhibitors through relative binding free energy.

J. Lameira, A. Leitão, C. Montanari, 2019, Physical chemistry chemical physics : PCCP.

Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors

C. Laughton, A. Leitão, G. Sartori, 2019, PloS one.

Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors.

A. Leitão, D. De Vita, G. Sartori, 2018, Bioorganic chemistry.

Integration of methods in cheminformatics and biocalorimetry for the design of trypanosomatid enzyme inhibitors.

Igor M. Prokopczyk, J. Silva, A. Leitão, 2014, Future medicinal chemistry.

Degradation of hormones in tap water by heterogeneous solar TiO2-photocatalysis: Optimization, degradation products identification, and estrogenic activity removal

P. L. S. Bergo, F. Lanças, Alvaro J Santos Neto, 2021, Journal of Environmental Chemical Engineering.

Discovery of a New Bioactive Molecule for Neuroblastoma

A. Eggert, A. Schramm, A. Leitão, 2013, Chemical biology & drug design.

Apoferritin encapsulation of cysteine protease inhibitors for cathepsin L inhibition in cancer cells

T. Bradshaw, A. Leitão, L. Turyanska, 2019, RSC advances.

Chemometric Characterization of Chromatographic Retention Parameters of Mesoionic 1,3,4‐Thiadiazolium‐3‐Aminides by Molecular Interaction Fields

A. Leitão, C. Montanari, A. C. Gaudio, 2006 .

Crystal structure of Leishmania mexicana cysteine protease B in complex with a high-affinity azadipeptide nitrile inhibitor.

Chan Li, J. Emsley, J. Lameira, 2020, Bioorganic & medicinal chemistry.

Synthesis and Matched Molecular Pair Analysis of Covalent Reversible Inhibitors of the Cysteine Protease CPB.

N. Pearce, A. Leitão, D. De Vita, 2020, Bioorganic & medicinal chemistry letters.

Biological Activity and Physicochemical Properties of Dipeptidyl Nitrile Derivatives Against Pancreatic Ductal Adenocarcinoma Cells.

A. Leitão, C. Montanari, P. H. J. Batista, 2019, Anti-cancer agents in medicinal chemistry.

The role of molecular interaction fields on enantioselective and nonselective separation of chiral sulfoxides.

A. Andricopulo, A. Leitão, Q. Cass, 2006, Journal of chromatography. A.

Novel derivatives of 1,3,4-oxadiazoles are potent mitostatic agents featuring strong microtubule depolymerizing activity in the sea urchin embryo and cell culture assays.

Tudor I. Oprea, Heiko Lemcke, Dieter G Weiss, 2010, European journal of medicinal chemistry.

Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors

P. Kenny, A. Leitão, J. Ribeiro, 2017, PLoS neglected tropical diseases.

Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors

J. McKerrow, L. Avelar, P. Kenny, 2015, PLoS neglected tropical diseases.

Structure-activity relationships of novel inhibitors of glyceraldehyde-3-phosphate dehydrogenase.

G. Oliva, Marcus M. Sá, A. Andricopulo, 2004, Bioorganic & medicinal chemistry letters.

Nitrile-based peptoids as cysteine protease inhibitors.

A. Leitão, C. Montanari, D. A. Santos, 2021, Bioorganic & medicinal chemistry.

Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism

José Rogério A. Silva, Lorenzo Cianni, Deborah Araujo, 2020, J. Chem. Inf. Model..

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes.

C. Laughton, A. Leitão, C. Montanari, 2019, Experimental parasitology.

Targeting the transposase domain of the DNA repair component Metnase to enhance chemotherapy.

Tudor I. Oprea, T. Oprea, L. Sklar, 2012, Cancer research.

Synthesis of Mesoionic 4‐(para‐substituted Phenyl‐5‐2,4‐dichlorophenyl)‐1,3‐4‐thiadiazolium‐2‐aminides by Direct Cyclization via Acylation of Thiosemicarbazides

A. Leitão, Claudio Luis Donnici, Marcelo Moreira Britto, 2006 .

Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone

M. Botta, M. Mori, J. C. Borges, 2020, Journal of enzyme inhibition and medicinal chemistry.

Discovery of 2-aminopyridine Derivatives with Antichagasic and Antileishmanial Activity Using Phenotypic Assays

A. Leitão, C. Montanari, S. de Albuquerque, 2020 .

A systems chemical biology study of malate synthase and isocitrate lyase inhibition in Mycobacterium tuberculosis during active and NRP growth

Tudor I. Oprea, Alexander Tropsha, Andrei Leitão, 2013, Comput. Biol. Chem..

Exemestane's 17-hydroxylated metabolite exerts biological effects as an androgen

Tudor I. Oprea, Bin Chen, T. Oprea, 2007, Molecular Cancer Therapeutics.

Can Cysteine Protease Cross-class Inhibitors Achieve Selectivity?

J. Bajorath, Erik Gilberg, M. Gütschow, 2019, Journal of medicinal chemistry.

AD80, a multikinase inhibitor, exhibits antineoplastic effects in acute leukemia cellular models targeting the PI3K/STMN1 axis

L. Costa-Lotufo, A. Leitão, J. Machado-Neto, 2021, Investigational New Drugs.

Molecular design, synthesis and biological evaluation of 1,4-dihydro-4-oxoquinoline ribonucleosides as TcGAPDH inhibitors with trypanocidal activity.

V. Ferreira, A. Leitão, J. S. da Silva, 2013, Bioorganic & medicinal chemistry letters.

Organometallic gold(III) complex [Au(Hdamp)(L14)]+ (L1 = SNS-donating thiosemicarbazone) as a candidate to new formulations against Chagas disease.

R. J. Oliveira, A. Leitão, J. S. da Silva, 2019, ACS infectious diseases.

Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors

Jeronimo Lameira, Carlos A Montanari, Clauber Costa, 2020, J. Chem. Inf. Model..

Chitosan-laponite nanocomposite scaffolds for wound dressing application.

M. Chorilli, A. Leitão, C. Rodero, 2020, Journal of biomedical materials research. Part B, Applied biomaterials.

On the intrinsic reactivity of highly potent trypanocidal cruzain inhibitors.

J. Lameira, A. Leitão, D. De Vita, 2020, RSC medicinal chemistry.

In vivo Effects of a GPR30 Antagonist

Tudor I. Oprea, T. Oprea, T. Nayak, 2009, Nature chemical biology.

In vivo Effects of a GPR 30 Antagonist

Tudor I. Oprea, T. Oprea, T. Nayak, 2016 .

A patent review on cathepsin K inhibitors to treat osteoporosis (2011 – 2021)

J. Lameira, A. Leitão, C. Montanari, 2022, Expert opinion on therapeutic patents.

Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics

Tudor I. Oprea, Shawn Martin, Andrei Leitão, 2008, J. Chem. Inf. Model..

A Combined Study Using Ligand‐Based Design, Synthesis, and Pharmacological Evaluation of Analogues of the Acetaminophen Ortho‐Regioisomer with Potent Analgesic Activity

P. Sousa, A. D. da Silva, A. Leitão, 2012, Chemical biology & drug design.

Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations

Jerônimo Lameira, Carlos A. Montanari, Andrei Leitão, 2021, J. Chem. Inf. Model..

The Molecular Retention Mechanism in Reversed‐Phase Liquid Chromatography of Meso‐ionic Compounds by Quantitative Structure–Retention Relationships (QSRR)

A. Leitão, C. Montanari, M. Montanari, 2005, Chemistry & biodiversity.

Detection of Intracellular Granularity Induction in Prostate Cancer Cell Lines by Small Molecules Using the HyperCyt® High-Throughput Flow Cytometry System

Tudor I. Oprea, Anna Waller, Bruce S Edwards, 2009, Journal of biomolecular screening.

Nitriles: an attractive approach to the development of covalent inhibitors.

J. Lameira, A. Leitão, C. Montanari, 2023, RSC Medicinal Chemistry.

A comparative study of warheads for design of cysteine protease inhibitors.

P. Kenny, A. Leitão, D. De Vita, 2017, Bioorganic & medicinal chemistry letters.

Targeting the Shc-EGFR interaction with indomethacin inhibits MAP kinase pathway signalling

J. Ladbury, K. M. Suen, L. Wieteska, 2019, Cancer letters.

Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L.

J. Lameira, A. Leitão, C. Montanari, 2020, Bioorganic & medicinal chemistry.

In silico selection and cell-based characterization of selective and bioactive compounds for androgen-dependent prostate cancer cell.

A. Leitão, C. Montanari, M. E. Saidel, 2017, Bioorganic & medicinal chemistry letters.

Ligand efficiency metrics considered harmful

Andrei Leitão, Peter W. Kenny, Carlos A. Montanari, 2014, Journal of Computer-Aided Molecular Design.

Novel anti-prostate cancer scaffold identified by the combination of in silico and cell-based assays targeting the PI3K-AKT-mTOR pathway.

A. Leitão, C. Montanari, K. C. Dos Santos, 2017, Bioorganic & medicinal chemistry letters.

Small molecule inhibitors of hantavirus infection.

Tudor I. Oprea, B. Hjelle, R. Larson, 2010, Bioorganic & medicinal chemistry letters.

Dipeptidyl nitrile derivatives suppress the Trypanosoma cruzi in vitro infection.

A. Leitão, C. Montanari, P. H. J. Batista, 2020, Experimental parasitology.