Lista de obras - Carlos Alberto Montanari

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

artículo científico publicado en 2007

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

artículo científico publicado en 2003

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

artículo científico publicado en 2012

A neural networks study of quinone compounds with trypanocidal activity.

artículo científico publicado en 2008

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 1996

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes

artículo científico publicado en 2019

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

artículo científico publicado en 2009

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

artículo científico publicado en 2009

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

artículo científico publicado en 2007

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

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2010

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

artículo científico publicado en 2002

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

artículo científico publicado en 2016

Hologram QSAR model for the prediction of human oral bioavailability

artículo científico publicado en 2007

Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design

artículo científico publicado en 2016

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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2014

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

artículo científico publicado en 2018

Ligand efficiency metrics considered harmful

artículo científico publicado en 2014

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

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

artículo científico publicado en 2020

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

artículo científico publicado en 2013

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

artículo científico publicado en 2007

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

artículo científico publicado en 2013

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 ⬇️

artículo científico publicado el 7 de octubre de 2010

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

artículo científico publicado en 2019

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

artículo científico publicado en 2015

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

artículo científico publicado en 2003

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

artículo científico publicado en 2016

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

artículo científico publicado en 2008

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

artículo científico publicado en 2014

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

artículo científico publicado en 2005

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

artículo científico publicado en 2004

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

artículo científico publicado en 2020

The GRID/CPCA approach in drug discovery.

artículo científico

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

artículo científico publicado en 2006

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

artículo científico publicado en 2005

Lista de obras de 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.