C. Montanari

发表

N. M. Borges, G. Sartori, J. Ribeiro, 2018, Journal of Molecular Modeling.

A neural networks study of quinone compounds with trypanocidal activity

C. Montanari, R. Romero, F. A. Molfetta, 2008, Journal of Molecular Modeling.

Two- and three-dimensional quantitative structure-activity relationships for a series of purine nucleoside phosphorylase inhibitors.

Glaucius Oliva, Adriano D Andricopulo, Carlos A Montanari, 2006, Bioorganic & medicinal chemistry.

Hologram QSAR model for the prediction of human oral bioavailability.

Adriano D Andricopulo, Carlos A Montanari, Tiago L Moda, 2007, Bioorganic & medicinal chemistry.

Conformational differences between the wild type and V30M mutant transthyretin modulate its binding to genistein: implications to tetramer stability and ligand-binding.

J. Kelly, I. Polikarpov, D. Foguel, 2010, Journal of structural biology.

Recent Trends in Structure‐Based Drug Design and Energetics

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

Effects of organic solvents on the enzyme activity of Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase in calorimetric assays.

G. Oliva, A. Andricopulo, C. Montanari, 2007, Analytical biochemistry.

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.

The GRID/CPCA approach in drug discovery

J. R. Rocha, C. Montanari, R. F. Freitas, 2010, Expert opinion on drug discovery.

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.

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design.

Igor M. Prokopczyk, P. Kenny, G. Sartori, 2016, Journal of medicinal chemistry.

On Flexible Fitting Using The Molecular Similarity Index. A neural network analysis for antileishmaniasis compounds

M. Tute, C. Montanari, 1997 .

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.

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.

Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors

G. Sartori, J. R. Rocha, C. Montanari, 2017, Journal of biomolecular structure & dynamics.

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.

Structural, thermodynamic and functional studies of human 71 kDa heat shock cognate protein (HSPA8/hHsc70).

C. Ramos, Leandro R. S. Barbosa, J. C. Borges, 2021, Biochimica et biophysica acta. Proteins and proteomics.

Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery.

M. P. Pinheiro, M. Nonato, A. D. da Silva, 2010, European journal of medicinal chemistry.

Quantitative structure-retention relationships of flavonoids unraveled by immobilized artificial membrane chromatography.

E. Carrilho, F. Lanças, C. Montanari, 2016, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

Synthesis, biochemical evaluation and molecular modeling studies of nonpeptidic nitrile-based fluorinated compounds.

C. Montanari, F. Rosini, A. Shamim, 2020, Future medicinal chemistry.

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.

N-Sulfonyl dipeptide nitriles as inhibitors of human cathepsin S: In silico design, synthesis and biochemical characterization.

J. Bajorath, Erik Gilberg, M. Gütschow, 2020, Bioorganic & medicinal chemistry letters.

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.

Expression, purification and kinetic characterization of His-tagged glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi.

C. Montanari, H. J. Wiggers, J. Cheleski, 2011, Protein expression and purification.

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.

Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces

J. Lameira, P. Kenny, C. Montanari, 2022, J. Chem. Inf. Model..

Multimilligram enantioresolution of sulfoxide proton pump inhibitors by liquid chromatography on polysaccharide-based chiral stationary phase.

Q. Cass, J. C. Barreiro, C. Montanari, 2008, Journal of pharmaceutical and biomedical analysis.

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.

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.

Discovery of novel Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase inhibitors.

Glaucius Oliva, Adriano D Andricopulo, Carlos A Montanari, 2009, Bioorganic & medicinal chemistry.

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

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

3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi

Marcelo Santos Castilho, Glaucius Oliva, Julio Cesar Dias Lopes, 2003, J. Comput. Aided Mol. Des..

Calorimetry and structure–activity relationships for a series of antimicrobial hydrazides

A. Andricopulo, C. Montanari, M. Montanari, 2004 .

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..

Preparation and Chemical and Biological Studies of the Novel Complex μ-1,4,5-triphenyl-1,3,4-triazole-2-thiolate-bis[dichlorotriethylphosphineplatinum(II)]a

Carlos A. Montanari, C. Filgueiras, T. C. Jenkins, 2005 .

Antifungal activity of tri‐ and tetra‐thioureido amino derivatives against different Candida species

T. Magalhães, C. Montanari, M. A. Resende, 2011, Mycoses.

Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay

Carlos A. Montanari, Josmar R. Rocha, L. Juliano, 2013, PLoS neglected tropical diseases.

Binding Energy Studies on the Interaction between Berenil Derivatives and Thrombin and the B-DNA Dodecamer D(CGCGAATTCGCG)2

A. M. Jose, J. C. Lopes, C. Montanari, 2000 .

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

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

New Class of Antitrypanosomal Agents Based on Imidazopyridines.

M. Gelb, F. Buckner, C. Montanari, 2017, ACS medicinal chemistry letters.

Structural studies on some 1,3,4-thiadiazolium-2-aminides and their rearrangement isomers using 15N and 13C NMR spectroscopy

J. Sandall, C. Montanari, Joseph D. Miller, 1994 .

Kinetic mechanism and catalysis of Trypanosoma cruzi dihydroorotate dehydrogenase enzyme evaluated by isothermal titration calorimetry.

M. Nonato, A. Citadini, C. Montanari, 2010, Analytical biochemistry.

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.

A new bianthron glycoside as inhibitor of Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase activity

A. Andricopulo, C. Montanari, H. J. Wiggers, 2009 .

The Open Form Inducer Approach for Structure-Based Drug Design

T. Honma, S. Matsuoka, M. Inoue, 2016, PloS one.

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

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

Can Cysteine Protease Cross-class Inhibitors Achieve Selectivity?

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

Evaluation of the leishmanicidal and cytotoxic effects of inhibitors for microorganism metabolic pathway enzymes.

C. Montanari, S. Giorgio, Solange dos Santos Costa, 2015, Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie.

Structure based design, synthesis, and evaluation of potential inhibitors of steroid sulfatase.

E. Sousa, M. Pinto, M. Vasconcelos, 2014, Current topics in medicinal chemistry.

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.

Structure-activity relationships for the design of small-molecule inhibitors.

A. Andricopulo, C. Montanari, 2005, Mini reviews in medicinal chemistry.

Quantitative structure-retention relationships of antimicrobial hydrazides evaluated by reverse-phase liquid chromatography

Q. Cass, C. Montanari, M. Montanari, 2000 .

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..

Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method

M. Sekijima, T. Honma, Yohsuke Hagiwara, 2015, PloS one.

On the intrinsic reactivity of highly potent trypanocidal cruzain inhibitors.

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

The influence of hydrogen bonding on partition coefficients

Carlos A. Montanari, Peter W. Kenny, Josmar R. Rocha, 2017, Journal of Computer-Aided Molecular Design.

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

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

Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity

Carlos A. Montanari, Albérico B. F. da Silva, Fábio A. Molfetta, 2009, Journal of molecular modeling.

Structure Based Design of Potential Inhibitors of Steroid Sulfatase

Carlos A. Montanari, Elisangela V. Costa, M. Emília Sousa, 2010, IWPACBB.

Integration of Ligand‐ and Target‐Based Virtual Screening for the Discovery of Cruzain Inhibitors

H J Wiggers, J R Rocha, J Cheleski, 2011, Molecular informatics.

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.

Inflation of correlation in the pursuit of drug-likeness

Peter W. Kenny, Carlos A. Montanari, P. Kenny, 2013, Journal of Computer-Aided Molecular 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.

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.

Automated molecule editing in molecular design

Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk, 2013, Journal of Computer-Aided Molecular Design.

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

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

A QSERR study on enantioselective separation of enantiomeric sulphoxides

Q. Cass, C. Montanari, M. Tiritan, 2000 .

ClogPalk: a method for predicting alkane/water partition coefficient

Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk, 2013, Journal of Computer-Aided Molecular Design.

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

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

QSAR and molecular modelling studies on B-DNA recognition of minor groove binders.

C. Montanari, C. Donnici, Flávia B. Custódio, 2003, European journal of medicinal chemistry.

DETERMINATION OF PARTITION COEFFICIENTS FOR SEVERAL PROPRANOLOL ANALOGUES BY REVERSED PHASE HIGH PERFORMANCE LIQUID CHROMATOGRAPHY

H. Aboul‐Enein, Q. Cass, C. Montanari, 1999 .

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.

In Silico Prediction of Human Plasma Protein Binding Using Hologram QSAR

Carlos A. Montanari, Adriano D. Andricopulo, Tiago L. Moda, 2007 .

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.

Structural Basis for Selective Inhibition of Trypanosomatid Glyceraldehyde-3-Phosphate Dehydrogenase: Molecular Docking and 3D QSAR Studies

Glaucius Oliva, Rafael V. C. Guido, Adriano D. Andricopulo, 2008, J. Chem. Inf. Model..

Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4

Carlos A. Montanari, Renato F. Freitas, Renato de Lima Bauab, 2010, J. Chem. Inf. Model..

Dipeptidyl nitrile derivatives suppress the Trypanosoma cruzi in vitro infection.

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