List of works - Andrei Leitao

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 comparative study of warheads for design of cysteine protease inhibitors

scientific article published on 3 October 2017

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

scientific article

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

scientific article published on 11 November 2019

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

scientific article published on 01 January 2019

Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity?

scientific article published on 15 August 2019

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

scientific article published on 11 May 2019

Chitosan-laponite nanocomposite scaffolds for wound dressing application

scientific article published on 12 September 2019

Detection of intracellular granularity induction in prostate cancer cell lines by small molecules using the HyperCyt high-throughput flow cytometry system

scientific article

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes

scientific article published on 05 April 2019

Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone

scientific article published on 01 December 2020

Efficient calculation of molecular properties from simulation using kernel molecular dynamics.

scientific article published on 2 August 2008

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

scientific article published on 27 January 2020

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

scientific article published on 01 September 2018

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

scientific article published on 19 September 2007

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

scientific article published on 11 December 2016

In vivo effects of a GPR30 antagonist

scientific article

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

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

scientific article published on 19 December 2019

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

scientific article published on 24 June 2013

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

scientific article published on 24 July 2017

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

scientific article

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

scholarly article by Renan C.F. Leitao et al published December 2015 in Solar Energy

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

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

scientific article published on 24 May 2018

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

scientific article published on 04 November 2019

Small molecule inhibitors of hantavirus infection

scientific article published on 19 September 2010

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

scientific article published in May 2004

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

scientific article published on 28 August 2019

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

scientific article published on 14 May 2019

The molecular retention mechanism in reversed-phase liquid chromatography of meso-ionic compounds by quantitative structure-retention relationships (QSRR)

scientific article published on 01 December 2005

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

scientific article published on 22 May 2006

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

scientific article published on 14 February 2006

Understanding virulence mechanisms in M. tuberculosis infection via A circuit-based simulation framework

scientific article published on 01 January 2008

List of works by Andrei Leitao

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

A comparative study of warheads for design of cysteine protease inhibitors

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

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

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

Can Cysteine Protease Cross-Class Inhibitors Achieve Selectivity?

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

Chitosan-laponite nanocomposite scaffolds for wound dressing application

Detection of intracellular granularity induction in prostate cancer cell lines by small molecules using the HyperCyt high-throughput flow cytometry system

Dipeptidyl nitrile derivatives have cytostatic effects against Leishmania spp. promastigotes

Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone

Efficient calculation of molecular properties from simulation using kernel molecular dynamics.

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

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

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

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

In vivo effects of a GPR30 antagonist

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

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

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

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

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

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

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

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

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

Small molecule inhibitors of hantavirus infection

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

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

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

The molecular retention mechanism in reversed-phase liquid chromatography of meso-ionic compounds by quantitative structure-retention relationships (QSRR)

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

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

Understanding virulence mechanisms in M. tuberculosis infection via A circuit-based simulation framework