List of works - Rita C. Guedes

3-Hydroxypyrrolidine and (3,4)-dihydroxypyrrolidine derivatives: inhibition of rat intestinal α-glucosidase

scientific article

3-Oxo-β-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling

scientific article published on 20 March 2020

4-Oxo-beta-lactams (azetidine-2,4-diones) are potent and selective inhibitors of human leukocyte elastase.

scientific article published in January 2010

A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors

scholarly article in RSC Advances, vol. 5 no. 64, 2015

An endoperoxide-based hybrid approach to deliver falcipain inhibitors inside malaria parasites

scientific article published on 12 July 2013

Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4(1H)-Imine Derivatives

scientific article published on 08 July 2014

Azetidine-2,4-diones (4-oxo-beta-lactams) as scaffolds for designing elastase inhibitors

scientific article

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6

scientific article published on 28 December 2019

Characterizing the dynamics and ligand-specific interactions in the human leukocyte elastase through molecular dynamics simulations.

scientific article

Chemical Patterns of Proteasome Inhibitors: Lessons Learned from Two Decades of Drug Design

scientific article published on 25 October 2019

Clickable 4-Oxo-β-lactam-Based Selective Probing for Human Neutrophil Elastase Related Proteomes.

scientific article

Complexation and full characterization of the tretinoin and dimethyl-β-cyclodextrin complex.

scientific article published on 2 May 2011

Cyclodextrin solubilization and complexation of antiretroviral drug lopinavir: In silico prediction; Effects of derivatization, molar ratio and preparation method

scientific article published on 06 September 2019

Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category.

scientific article published on 9 May 2018

Design, synthesis and evaluation of 3-methylene-substituted indolinones as antimalarials

scientific article published on 15 January 2011

Design, synthesis and structure-activity relationships of (1H-pyridin-4-ylidene)amines as potential antimalarials

scientific article published on 9 May 2009

Diazaborines as New Inhibitors of Human Neutrophil Elastase

scientific article published on 06 July 2018

Dipeptide vinyl sultams: synthesis via the Wittig-Horner reaction and activity against papain, falcipain-2 and Plasmodium falciparum

scientific article published on 12 May 2006

Discovery of C-shaped aurone human neutrophil elastase inhibitors

Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction

scientific article published on 01 July 2013

Endoperoxide carbonyl falcipain 2/3 inhibitor hybrids: toward combination chemotherapy of malaria through a single chemical entity

scientific article published on 27 October 2010

Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals. Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid

scientific article published on 01 October 2005

Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful Trends and Drivers of Activity

scientific article published in 2022

Five-membered iminocyclitol α-glucosidase inhibitors: synthetic, biological screening and in silico studies.

scientific article

Flavones as isosteres of 4(1H)-quinolones: discovery of ligand efficient and dual stage antimalarial lead compounds

scientific article published on 20 September 2013

Harnessing Protein-Ligand Interaction Fingerprints to Predict New Scaffolds of RIPK1 Inhibitors

scientific article published in 2022

Identification of new antimalarial leads by use of virtual screening against cytochrome bc₁.

scientific article published on 10 September 2011

In silico, NMR and pharmacological evaluation of an hydroxyoxindole cholinesterase inhibitor

scientific article published on 10 December 2018

Incorporation of basic side chains into cryptolepine scaffold: structure-antimalarial activity relationships and mechanistic studies

scientific article published on 5 January 2011

Insights into Medium-chain Acyl-CoA Dehydrogenase Structure by Molecular Dynamics Simulations

scientific article published on 08 April 2016

Key-properties outlook of a levofloxacin-loaded acrylic bone cement with improved antibiotic delivery

scientific article

Macrocyclic copper(II) complexes: superoxide scavenging activity, structural studies and cytotoxicity evaluation.

scientific article published on 11 February 2007

N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of serine proteases

scientific article published on 28 April 2012

Novel anti-plasmodial hits identified by virtual screening of the ZINC database

scientific article

Optimization of O3-acyl kojic acid derivatives as potent and selective human neutrophil elastase inhibitors

scientific article published on 20 November 2013

Phenotypic high-throughput screening platform identifies novel chemotypes for necroptosis inhibition

scientific article published on 11 February 2020

Phenotypic screening identifies a new oxazolone inhibitor of necroptosis and neuroinflammation

scientific article published on 10 July 2018

Photophysics, photochemistry, and reactivity: molecular aspects of perylenequinone reactions

scientific article published on 6 August 2007

Probing the Azaaurone Scaffold against the Hepatic and Erythrocytic Stages of Malaria Parasites

scientific article

Probing the aurone scaffold against Plasmodium falciparum: design, synthesis and antimalarial activity.

scientific article

Properties and Permeability of Hypericin and Brominated Hypericin in Lipid Membranes

scientific article published on 01 December 2009

Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model

scientific article published on 21 April 2011

Pyridine-Containing Macrocycles Display MMP-2/9 Inhibitory Activity and Distinct Effects on Migration and Invasion of 2D and 3D Breast Cancer Models

scientific article published on 15 October 2019

Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin.

scientific article published on 24 May 2018

S-Glutathionylation of Keap1: a new role for glutathione S-transferase pi in neuronal protection

scientific article

Solvent Effects on the Energetics of the Phenol O−H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile

Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition

scientific article published on 29 July 2019

Structure-based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1.

scientific article published on 23 July 2016

Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study.

scientific article published on 24 May 2010

Targeting COPD: advances on low‐molecular‐weight inhibitors of human neutrophil elastase ⬇️

scientific article published on June 16, 2011

Targeting leucine-rich repeat kinase 2 (LRRK2) for the treatment of Parkinson's disease

scientific article published on 01 August 2019

Tetraoxane-pyrimidine nitrile hybrids as dual stage antimalarials

scientific article published on 22 May 2014

The 1,4-naphthoquinone scaffold in the design of cysteine protease inhibitors

scientific article published on 06 May 2007

The Bsmoc group as a novel scaffold for the design of irreversible inhibitors of cysteine proteases

scientific article published on 28 February 2006

To hit or not to hit: Large-scale sequence analysis and structure characterization of influenza A NS1 unlocks new antiviral target potential

scientific article published on 27 April 2019

Toward a Better Pharmacophore Description of P-Glycoprotein Modulators, Based on Macrocyclic Diterpenes from Euphorbia Species

scientific article published on 09 June 2011

Unanticipated acyloxymethylation of sumatriptan indole nitrogen atom and its implications in prodrug design

scientific article published in June 2008

Unveiling the Pathogenic Molecular Mechanisms of the Most Common Variant (p.K329E) in Medium-Chain Acyl-CoA Dehydrogenase Deficiency by in Vitro and in Silico Approaches

scientific article published on 15 December 2016

List of works by Rita C. Guedes

3-Hydroxypyrrolidine and (3,4)-dihydroxypyrrolidine derivatives: inhibition of rat intestinal α-glucosidase

3-Oxo-β-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling

4-Oxo-beta-lactams (azetidine-2,4-diones) are potent and selective inhibitors of human leukocyte elastase.

A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors

An endoperoxide-based hybrid approach to deliver falcipain inhibitors inside malaria parasites

Antiplasmodial Drugs in the Gas Phase: A CID and DFT Study of Quinolon-4(1H)-Imine Derivatives

Azetidine-2,4-diones (4-oxo-beta-lactams) as scaffolds for designing elastase inhibitors

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-6

Characterizing the dynamics and ligand-specific interactions in the human leukocyte elastase through molecular dynamics simulations.

Chemical Patterns of Proteasome Inhibitors: Lessons Learned from Two Decades of Drug Design

Clickable 4-Oxo-β-lactam-Based Selective Probing for Human Neutrophil Elastase Related Proteomes.

Complexation and full characterization of the tretinoin and dimethyl-β-cyclodextrin complex.

Cyclodextrin solubilization and complexation of antiretroviral drug lopinavir: In silico prediction; Effects of derivatization, molar ratio and preparation method

Data Mining and Machine Learning Models for Predicting Drug Likeness and Their Disease or Organ Category.

Design, synthesis and evaluation of 3-methylene-substituted indolinones as antimalarials

Design, synthesis and structure-activity relationships of (1H-pyridin-4-ylidene)amines as potential antimalarials

Diazaborines as New Inhibitors of Human Neutrophil Elastase

Dipeptide vinyl sultams: synthesis via the Wittig-Horner reaction and activity against papain, falcipain-2 and Plasmodium falciparum

Discovery of C-shaped aurone human neutrophil elastase inhibitors

Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction

Endoperoxide carbonyl falcipain 2/3 inhibitor hybrids: toward combination chemotherapy of malaria through a single chemical entity

Energetics of Hydroxybenzoic Acids and of the Corresponding Carboxyphenoxyl Radicals. Intramolecular Hydrogen Bonding in 2-Hydroxybenzoic Acid

Exploring the Chemical Space of Urease Inhibitors to Extract Meaningful Trends and Drivers of Activity

Five-membered iminocyclitol α-glucosidase inhibitors: synthetic, biological screening and in silico studies.

Flavones as isosteres of 4(1H)-quinolones: discovery of ligand efficient and dual stage antimalarial lead compounds

Harnessing Protein-Ligand Interaction Fingerprints to Predict New Scaffolds of RIPK1 Inhibitors

Identification of new antimalarial leads by use of virtual screening against cytochrome bc₁.

In silico, NMR and pharmacological evaluation of an hydroxyoxindole cholinesterase inhibitor

Incorporation of basic side chains into cryptolepine scaffold: structure-antimalarial activity relationships and mechanistic studies

Insights into Medium-chain Acyl-CoA Dehydrogenase Structure by Molecular Dynamics Simulations

Key-properties outlook of a levofloxacin-loaded acrylic bone cement with improved antibiotic delivery

Macrocyclic copper(II) complexes: superoxide scavenging activity, structural studies and cytotoxicity evaluation.

N-Acyl and N-sulfonyloxazolidine-2,4-diones are pseudo-irreversible inhibitors of serine proteases

Novel anti-plasmodial hits identified by virtual screening of the ZINC database

Optimization of O3-acyl kojic acid derivatives as potent and selective human neutrophil elastase inhibitors

Phenotypic high-throughput screening platform identifies novel chemotypes for necroptosis inhibition

Phenotypic screening identifies a new oxazolone inhibitor of necroptosis and neuroinflammation

Photophysics, photochemistry, and reactivity: molecular aspects of perylenequinone reactions

Probing the Azaaurone Scaffold against the Hepatic and Erythrocytic Stages of Malaria Parasites

Probing the aurone scaffold against Plasmodium falciparum: design, synthesis and antimalarial activity.

Properties and Permeability of Hypericin and Brominated Hypericin in Lipid Membranes

Properties and behaviour of tetracyclic allopsoralen derivatives inside a DPPC lipid bilayer model

Pyridine-Containing Macrocycles Display MMP-2/9 Inhibitory Activity and Distinct Effects on Migration and Invasion of 2D and 3D Breast Cancer Models

Recovering Actives in Multi-Antitarget and Target Design of Analogs of the Myosin II Inhibitor Blebbistatin.

S-Glutathionylation of Keap1: a new role for glutathione S-transferase pi in neuronal protection

Solvent Effects on the Energetics of the Phenol O−H Bond: Differential Solvation of Phenol and Phenoxy Radical in Benzene and Acetonitrile

Structural insights and binding analysis for determining the molecular bases for programmed cell death protein ligand-1 inhibition

Structure-based virtual screening toward the discovery of novel inhibitors of the DNA repair activity of the human apurinic/apyrimidinic endonuclease 1.

Synthesis and evaluation of vinyl sulfones as caspase-3 inhibitors. A structure-activity study.

Targeting COPD: advances on low‐molecular‐weight inhibitors of human neutrophil elastase ⬇️

Targeting leucine-rich repeat kinase 2 (LRRK2) for the treatment of Parkinson's disease

Tetraoxane-pyrimidine nitrile hybrids as dual stage antimalarials

The 1,4-naphthoquinone scaffold in the design of cysteine protease inhibitors

The Bsmoc group as a novel scaffold for the design of irreversible inhibitors of cysteine proteases

To hit or not to hit: Large-scale sequence analysis and structure characterization of influenza A NS1 unlocks new antiviral target potential

Toward a Better Pharmacophore Description of P-Glycoprotein Modulators, Based on Macrocyclic Diterpenes from Euphorbia Species

Unanticipated acyloxymethylation of sumatriptan indole nitrogen atom and its implications in prodrug design

Unveiling the Pathogenic Molecular Mechanisms of the Most Common Variant (p.K329E) in Medium-Chain Acyl-CoA Dehydrogenase Deficiency by in Vitro and in Silico Approaches