List of works - Kathia M Honorio

1,4- Addition of diazomethane to a heterodiene: a direct preparation of the oxazolic ring

scientific article published on 01 March 2007

3D QSAR comparative molecular field analysis on nonsteroidal farnesoid X receptor activators

scientific article published on 14 September 2006

A fragment-based approach for ligand binding affinity and selectivity for the liver X receptor beta

scientific article published on 07 October 2011

A novel phospholipase A2 (D49) from the venom of the Crotalus oreganus abyssus (North American Grand canyon rattlesnake).

scientific article

A quantum chemical and statistical study of flavonoid compounds (flavones) with anti-HIV activity

article

A structure-activity relationship study of quinone compounds with trypanocidal activity

scientific article

A study on the antipicornavirus activity of flavonoid compounds (flavones) by using quantum chemical and chemometric methods.

scientific article

A study on the influence of molecular properties in the psychoactivity of cannabinoid compounds

scientific article published on 03 May 2005

Advances and Challenges in Drug Design of PPARδ Ligands.

scientific article

Applying machine learning techniques for ADME-Tox prediction: a review

scientific article

Artificial neural networks and the study of the psychoactivity of cannabinoid compounds.

scientific article published in June 2010

BbMP-1, a new metalloproteinase isolated from Bothrops brazili snake venom with in vitro antiplasmodial properties

scientific article published on 10 September 2015

Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile

scientific article published on 21 May 2015

Computational analyses of interactions between ALK-5 and bioactive ligands: insights for the design of potential anticancer agents.

scientific article published on 13 November 2017

Computational studies of TGF-βRI (ALK-5) inhibitors: analysis of the binding interactions between ligand-receptor using 2D and 3D techniques

scientific article

DFT and electrochemical studies on nortriptyline oxidation sites

scientific article published on 27 January 2009

Dehydrodieugenol B derivatives as antiparasitic agents: Synthesis and biological activity against Trypanosoma cruzi

scientific article published on 02 May 2019

Design of Inhibitors for Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) Enzyme of Leishmania mexicana

scientific article published on 12 July 2019

Hologram quantitative structure-activity relationship and comparative molecular interaction field analysis of aminothiazole and thiazolesulfonamide as reversible LSD1 inhibitors.

scientific article

Identification of electronic and structural descriptors of adenosine analogues related to inhibition of leishmanial glyceraldehyde-3-phosphate dehydrogenase.

scientific article published on 29 April 2013

Identification of structural and electronic features for a series of MCH1R antagonists.

scientific article published in February 2013

Identifying structural features related to the biological activity of a series of AT1 antagonists from fragment-based drug design

scientific article

In silico studies on the interaction between bioactive ligands and ALK5, a biological target related to the cancer treatment.

scientific article published on 2 November 2015

Isolation and biochemical characterization of a new thrombin-like serine protease from Bothrops pirajai snake venom

scientific article published on 26 February 2014

Ligand- and structure-based drug design strategies and PPARδ/α selectivity

scientific article

MD simulations and multivariate studies for modeling the antileishmanial activity of peptides.

scientific article

Machine learning techniques and drug design.

scientific article published on January 2012

Medicinal electrochemistry: integration of electrochemistry, medicinal chemistry and computational chemistry.

scientific article published on January 2014

Molecular description of α-keto-based inhibitors of cruzain with activity against Chagas disease combining 3D-QSAR studies and molecular dynamics

scientific article published on 22 April 2018

Molecular docking studies and 2D analyses of DPP-4 inhibitors as candidates in the treatment of diabetes

scientific article published on 01 November 2015

Molecular features related to HIV integrase inhibition obtained from structure- and ligand-based approaches

scientific article (publication date: 2014)

Molecular features related to the binding mode of PPARδ agonists from QSAR and docking analyses

scientific article published on 2 January 2013

New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists

scientific article published on 2 October 2017

On the relationship of anthranilic derivatives structure and the FXR (Farnesoid X receptor) agonist activity

scientific article published on 13 December 2017

Pattern recognition techniques applied to the study of leishmanial glyceraldehyde-3-phosphate dehydrogenase inhibition

scientific article published on 21 February 2014

Pharmacokinetic properties and in silico ADME modeling in drug discovery.

scientific article

Pharmacophore-based 3D QSAR studies on a series of high affinity 5-HT1A receptor ligands

scientific article published on 13 January 2010

Quantum-chemistry descriptors for photosensitizers based on macrocycles

scientific article published on February 2017

Research Article: Insights into the Molecular Requirements for the Anti-obesity Activity of a Series of CB1 Ligands

scientific article published on 02 September 2010

Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ.

scientific article

Spectral Region Optimization for Raman-Based Optical Biopsy of Inflammatory Lesions ⬇️

scientific article published on August 1, 2010

Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands

scientific article published on 23 February 2018

Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors

scientific article published on 09 January 2020

Structure-based virtual screening and discovery of New PPARδ/γ dual agonist and PPARδ and γ agonists

scientific article published on 13 March 2015

Studies of Staphylococcus aureus FabI inhibitors: fragment-based approach based on holographic structure-activity relationship analyses

scientific article published on 27 January 2017

Studies on the Dual Activity of EGFR and HER-2 Inhibitors Using Structure-Based Drug Design Techniques

scientific article published in 2018

Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer.

scientific article published on 27 April 2017

The role of QSAR and virtual screening studies in type 2 diabetes drug discovery.

scientific article

The use of classification methods for modeling the antioxidant activity of flavonoid compounds

scientific article published on 07 April 2006

Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.

scientific article published on 2 December 2015

Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment.

scientific article

Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges.

scientific article published on 6 February 2018

Two- and three-dimensional quantitative structure-activity relationships studies on a series of liver x receptor ligands.

scientific article published on 07 October 2008

Two-dimensional QSAR studies on arylpiperazines as high-affinity 5-HT(1A) receptor ligands.

scientific article published in July 2008

UDP-glucuronosyltransferases: Structure, Function and Drug Design Studies.

scientific article published on 25 February 2018

Understanding PPAR-δ affinity and selectivity using hologram quantitative structure-activity modeling, molecular docking and GRID calculations

scientific article published on October 2016

Understanding electrostatic and steric requirements related to hypertensive action of AT1 antagonists using molecular modeling techniques

scientific article published on 17 June 2014

Understanding the molecular aspects of tetrahydrocannabinol and cannabidiol as antioxidants.

scientific article

Use of machine learning approaches for novel drug discovery

scientific article published on 27 January 2016

List of works by Kathia M Honorio

1,4- Addition of diazomethane to a heterodiene: a direct preparation of the oxazolic ring

3D QSAR comparative molecular field analysis on nonsteroidal farnesoid X receptor activators

A fragment-based approach for ligand binding affinity and selectivity for the liver X receptor beta

A novel phospholipase A2 (D49) from the venom of the Crotalus oreganus abyssus (North American Grand canyon rattlesnake).

A quantum chemical and statistical study of flavonoid compounds (flavones) with anti-HIV activity

A structure-activity relationship study of quinone compounds with trypanocidal activity

A study on the antipicornavirus activity of flavonoid compounds (flavones) by using quantum chemical and chemometric methods.

A study on the influence of molecular properties in the psychoactivity of cannabinoid compounds

Advances and Challenges in Drug Design of PPARδ Ligands.

Applying machine learning techniques for ADME-Tox prediction: a review

Artificial neural networks and the study of the psychoactivity of cannabinoid compounds.

BbMP-1, a new metalloproteinase isolated from Bothrops brazili snake venom with in vitro antiplasmodial properties

Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile

Computational analyses of interactions between ALK-5 and bioactive ligands: insights for the design of potential anticancer agents.

Computational studies of TGF-βRI (ALK-5) inhibitors: analysis of the binding interactions between ligand-receptor using 2D and 3D techniques

DFT and electrochemical studies on nortriptyline oxidation sites

Dehydrodieugenol B derivatives as antiparasitic agents: Synthesis and biological activity against Trypanosoma cruzi

Design of Inhibitors for Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) Enzyme of Leishmania mexicana

Hologram quantitative structure-activity relationship and comparative molecular interaction field analysis of aminothiazole and thiazolesulfonamide as reversible LSD1 inhibitors.

Identification of electronic and structural descriptors of adenosine analogues related to inhibition of leishmanial glyceraldehyde-3-phosphate dehydrogenase.

Identification of structural and electronic features for a series of MCH1R antagonists.

Identifying structural features related to the biological activity of a series of AT1 antagonists from fragment-based drug design

In silico studies on the interaction between bioactive ligands and ALK5, a biological target related to the cancer treatment.

Isolation and biochemical characterization of a new thrombin-like serine protease from Bothrops pirajai snake venom

Ligand- and structure-based drug design strategies and PPARδ/α selectivity

MD simulations and multivariate studies for modeling the antileishmanial activity of peptides.

Machine learning techniques and drug design.

Medicinal electrochemistry: integration of electrochemistry, medicinal chemistry and computational chemistry.

Molecular description of α-keto-based inhibitors of cruzain with activity against Chagas disease combining 3D-QSAR studies and molecular dynamics

Molecular docking studies and 2D analyses of DPP-4 inhibitors as candidates in the treatment of diabetes

Molecular features related to HIV integrase inhibition obtained from structure- and ligand-based approaches

Molecular features related to the binding mode of PPARδ agonists from QSAR and docking analyses

New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists

On the relationship of anthranilic derivatives structure and the FXR (Farnesoid X receptor) agonist activity

Pattern recognition techniques applied to the study of leishmanial glyceraldehyde-3-phosphate dehydrogenase inhibition

Pharmacokinetic properties and in silico ADME modeling in drug discovery.

Pharmacophore-based 3D QSAR studies on a series of high affinity 5-HT1A receptor ligands

Quantum-chemistry descriptors for photosensitizers based on macrocycles

Research Article: Insights into the Molecular Requirements for the Anti-obesity Activity of a Series of CB1 Ligands

Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ.

Spectral Region Optimization for Raman-Based Optical Biopsy of Inflammatory Lesions ⬇️

Structural Dynamics of DPP-4 and Its Influence on the Projection of Bioactive Ligands

Structure-Based Virtual Screening, Molecular Dynamics and Binding Free Energy Calculations of Hit Candidates as ALK-5 Inhibitors

Structure-based virtual screening and discovery of New PPARδ/γ dual agonist and PPARδ and γ agonists

Studies of Staphylococcus aureus FabI inhibitors: fragment-based approach based on holographic structure-activity relationship analyses

Studies on the Dual Activity of EGFR and HER-2 Inhibitors Using Structure-Based Drug Design Techniques

Study on molecular structure, spectroscopic properties (FTIR and UV-Vis), NBO, QTAIM, HOMO-LUMO energies and docking studies of 5-fluorouracil, a substance used to treat cancer.

The role of QSAR and virtual screening studies in type 2 diabetes drug discovery.

The use of classification methods for modeling the antioxidant activity of flavonoid compounds

Theoretical study of tautomers and photoisomers of avobenzone by DFT methods.

Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment.

Transfer and Multi-task Learning in QSAR Modeling: Advances and Challenges.

Two- and three-dimensional quantitative structure-activity relationships studies on a series of liver x receptor ligands.

Two-dimensional QSAR studies on arylpiperazines as high-affinity 5-HT(1A) receptor ligands.

UDP-glucuronosyltransferases: Structure, Function and Drug Design Studies.

Understanding PPAR-δ affinity and selectivity using hologram quantitative structure-activity modeling, molecular docking and GRID calculations

Understanding electrostatic and steric requirements related to hypertensive action of AT1 antagonists using molecular modeling techniques

Understanding the molecular aspects of tetrahydrocannabinol and cannabidiol as antioxidants.

Use of machine learning approaches for novel drug discovery