List of works - Carlos Alberto Montanari

2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L.

scientific article published on 22 October 2007

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

scientific article published in May 2003

A combined study using ligand-based design, synthesis, and pharmacological evaluation of analogues of the acetaminophen ortho-regioisomer with potent analgesic activity

scientific article published on 27 April 2012

A neural networks study of quinone compounds with trypanocidal activity.

scientific article published on 16 July 2008

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

scientific article

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

scientific article published on 28 July 2010

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

scientific article published on 10 March 2020

Automated molecule editing in molecular design

scientific article published in August 2013

Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity?

scientific article published on 15 August 2019

ClogP(alk): a method for predicting alkane/water partition coefficient

scientific article

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

scientific article

Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index

scientific article published on 01 February 1996

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes

scientific article published on 05 April 2019

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

scientific article

Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity.

scientific article published on 5 March 2009

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

scientific article published on 06 July 2007

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

scientific article published on 27 January 2020

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

scientific article

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

scientific article published on 01 September 2018

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

scientific article published on 4 December 2010

HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures

scientific article published in April 2002

Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors.

scientific article published on 3 November 2016

Hologram QSAR model for the prediction of human oral bioavailability

scientific article

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design

scientific article published on 26 February 2016

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

scientific article published on 19 September 2007

Inflation of correlation in the pursuit of drug-likeness

scientific article published on 10 January 2013

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

scientific article published on 28 June 2011

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

scientific article published on January 2014

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

scientific article published on 26 April 2018

Ligand efficiency metrics considered harmful

scientific article published on 05 June 2014

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

scientific article published on 12 March 2020

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

scientific article published on 14 July 2015

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

scientific article published on 01 September 2020

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

scientific article published on 24 June 2013

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

scientific article

Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay

scientific article

Novel application of 2D and 3D-similarity searches to identify substrates among cytochrome P450 2C9, 2D6, and 3A4

scientific article published on 01 January 2010

Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery ⬇️

scientific article published on October 7, 2010

Organometallic Gold(III) Complex [Au(Hdamp)(L14)]+ (L1 = SNS-Donating Thiosemicarbazone) as a Candidate to New Formulations against Chagas Disease

scientific article published on 26 August 2019

Pharmacophore modeling for anti-Chagas drug design using the fragment molecular orbital method

scientific article

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

scientific article published on 04 November 2019

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

scientific article

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

scientific article published on 22 February 2016

Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: molecular docking and 3D QSAR studies.

scientific article

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 08 December 2020

The GRID/CPCA approach in drug discovery.

scientific article published on April 2010

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

scientific article published on 14 February 2006

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

scientific article

List of works by Carlos Alberto Montanari

2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L.

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

A combined study using ligand-based design, synthesis, and pharmacological evaluation of analogues of the acetaminophen ortho-regioisomer with potent analgesic activity

A neural networks study of quinone compounds with trypanocidal activity.

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

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

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

Automated molecule editing in molecular design

Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity?

ClogP(alk): a method for predicting alkane/water partition coefficient

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

Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes

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

Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity.

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

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

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

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

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

HEPT derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase: QSAR studies agree with the crystal structures

Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors.

Hologram QSAR model for the prediction of human oral bioavailability

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design

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

Inflation of correlation in the pursuit of drug-likeness

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

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

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

Ligand efficiency metrics considered harmful

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

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

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

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

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

Non-peptidic cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay

Novel application of 2D and 3D-similarity searches to identify substrates among cytochrome P450 2C9, 2D6, and 3A4

Novel insights for dihydroorotate dehydrogenase class 1A inhibitors discovery ⬇️

Organometallic Gold(III) Complex [Au(Hdamp)(L14)]+ (L1 = SNS-Donating Thiosemicarbazone) as a Candidate to New Formulations against Chagas Disease

Pharmacophore modeling for anti-Chagas drug design using the fragment molecular orbital method

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

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

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

Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: molecular docking and 3D QSAR studies.

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

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

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

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

The GRID/CPCA approach in drug discovery.

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

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