Lista de obras - Giuseppe Ermondi - Dominio Público Uruguay

A Fast Chromatographic Method for Estimating Lipophilicity and Ionization in Nonpolar Membrane-Like Environment

article

A combined in silico strategy to describe the variation of some 3D molecular properties of beta-cyclodextrin due to the formation of inclusion complexes

artículo científico publicado en 2006

An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: the case of a palinurin-related data set of non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors.

artículo científico publicado en 2011

Benzofurazanyl- and benzofuroxanyl-1,4-dihydropyridines: synthesis, structure and calcium entry blocker activity

Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).

artículo científico publicado en 2005

Characterization of the channel constriction allowing the access of the substrate to the active site of yeast oxidosqualene cyclase

artículo científico publicado en 2011

Classification of α-cyclodextrins inclusion complexes into Type 1 and Type 2: A prelude to logK prediction

artículo científico publicado en 2007

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

artículo científico publicado en 2018

Contribution of Ionization and Lipophilicity to Drug Binding to Albumin: A Preliminary Step toward Biodistribution Prediction

artículo científico publicado en 2004

Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure-permeation relations

artículo científico publicado en 2001

Do surface-based match solution-based techniques? The case of drug-liposome interaction.

artículo científico publicado en 2016

Efficient microwave-assisted synthetic protocols and in silico behaviour prediction of per-substituted β-cyclodextrins

artículo científico publicado en 2013

Furoxans as nitric oxide donors. 4-Phenyl-3-furoxancarbonitrile: thiol-mediated nitric oxide release and biological evaluation

scientific article published on 01 December 1994

GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: The case of hERG K+ channel blockers

artículo científico publicado en 2008

GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.

artículo científico publicado en 2007

High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

artículo científico publicado en 2017

Host–guest inclusion systems of Pt(IV)-bis(benzoato) anticancer drug candidates and cyclodextrins

How to extend the use of grid-based interaction energy maps from chemistry to biotopics

artículo científico publicado en 2009

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

artículo científico publicado en 2018

Influence of Conformation on GRIND-Based Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR)

artículo científico publicado en 2007

Insight into the lipophilicity of the aromatic N-oxide moiety

artículo científico publicado en 1996

Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry

artículo científico publicado en 2019

Ionic Partition Diagram of the Zwitterionic Antihistamine Cetirizine

Ionization, lipophilicity, and molecular modeling to investigate permeability and other biological properties of amlodipine

artículo científico publicado en 2004

Learning how to use IAM chromatography for predicting permeability

artículo científico publicado en 2018

Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators ⬇️

artículo científico publicado el 23 de julio de 2012

Lipophilicity behaviour of the Zwitterionic antihistamine cetirizine in phosphatidylcholine liposomes/water systems

artículo científico publicado en 2001

Lipophilicity of amyloid β-peptide 12-28 and 25-35 to unravel their ability to promote hydrophobic and electrostatic interactions

artículo científico publicado en 2015

Log P as a tool in intramolecular hydrogen bond considerations

artículo científico publicado en 2018

Mechanisms of liposomes/water partitioning of (p-methylbenzyl)alkylamines

artículo científico publicado en 1998

Molecular Interaction Fields (MIFs) to Predict Lipophilicity and ADME Profile of Antitumor Pt(II) Complexes

artículo científico publicado en 2010

Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes

artículo científico publicado en 2010

Molecular descriptors for polarity: the need of going beyond polar surface area.

artículo científico publicado en 2016

Molecular interaction fields based descriptors to interpret and compare chromatographic indexes

artículo científico publicado en 2012

Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes.

artículo científico publicado en 2012

Molecular-Dynamics and NMR Investigation of the Property Space of the Zwitterionic Antihistamine Cetirizine

Multivariate analysis applied to Raman mapping of dye-functionalized carbon nanotubes: a novel approach to support the rational design of functional nanostructures

artículo científico publicado en 2015

New 1,4-dihydropyridines conjugated to furoxanyl moieties, endowed with both nitric oxide-like and calcium channel antagonist vasodilator activities.

artículo científico publicado en 1998

On the complexation of Trolox with methyl-β-cyclodextrin: characterization, molecular modelling and photostabilizing properties

article published in 2008

OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes.

scientific article published on 17 June 2009

Paramagnetic water proton relaxation enhancement: from contrast agents in MRI to reagents for quantitative "in vitro" assays

artículo científico publicado en 1992

Prediction and interpretation of the lipophilicity of small peptides

artículo científico publicado en 2015

Profile of the intermolecular forces governing the interaction of drugs with mucin

artículo científico publicado en 2015

Pyrazole analogues of prazosin

artículo científico publicado en 1998

Recognition forces in ligand–protein complexes: Blending information from different sources

artículo científico publicado en 2006

Relationship between Passive Permeability and Molecular Polarity Using Block Relevance Analysis.

artículo científico publicado en 2016

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

publication published on 05 January 2021

Structural investigation of Ca 2+ antagonists benzofurazanyl and benzofuroxanyl-1,4-dihydropyridines

Structure-Property Relationships in the Basicity and Lipophilicity of Arylalkylamine Oxides

Synthesis, characterization, structure, molecular modeling studies and biological activity of sterically crowded Pt(II) complexes containing bis(imidazole) ligands

artículo científico publicado en 2010

The Block Relevance (BR) analysis supports the dominating effect of solutes hydrogen bond acidity on ΔlogP(oct-tol).

artículo científico publicado en 2013

The relevance of polar surface area (PSA) in rationalizing biological properties of several cis-diamminemalonatoplatinum(II) derivatives

artículo científico publicado en 2009

Thermolysis of 4-(2-azido-3-nitrophenyl)-1,4-dihydropyridines as source of β-carboline derivatives and some related compounds

Umbelliferone aminoalkyl derivatives as inhibitors of human oxidosqualene-lanosterol cyclase

artículo científico publicado en 2009

Updating molecular properties during early drug discovery.

artículo científico publicado en 2016

Why we need to implement intramolecular hydrogen-bonding considerations in drug discovery.

artículo científico publicado en 2016

Lista de obras de Giuseppe Ermondi

A Fast Chromatographic Method for Estimating Lipophilicity and Ionization in Nonpolar Membrane-Like Environment

A combined in silico strategy to describe the variation of some 3D molecular properties of beta-cyclodextrin due to the formation of inclusion complexes

An application of two MIFs-based tools (Volsurf+ and Pentacle) to binary QSAR: the case of a palinurin-related data set of non-ATP competitive glycogen synthase kinase 3β (GSK-3β) inhibitors.

Benzofurazanyl- and benzofuroxanyl-1,4-dihydropyridines: synthesis, structure and calcium entry blocker activity

Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).

Characterization of the channel constriction allowing the access of the substrate to the active site of yeast oxidosqualene cyclase

Classification of α-cyclodextrins inclusion complexes into Type 1 and Type 2: A prelude to logK prediction

Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Contribution of Ionization and Lipophilicity to Drug Binding to Albumin: A Preliminary Step toward Biodistribution Prediction

Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure-permeation relations

Do surface-based match solution-based techniques? The case of drug-liposome interaction.

Efficient microwave-assisted synthetic protocols and in silico behaviour prediction of per-substituted β-cyclodextrins

Furoxans as nitric oxide donors. 4-Phenyl-3-furoxancarbonitrile: thiol-mediated nitric oxide release and biological evaluation

GRIND-based 3D-QSAR and CoMFA to investigate topics dominated by hydrophobic interactions: The case of hERG K+ channel blockers

GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC.

High throughput methods to measure the propensity of compounds to form intramolecular hydrogen bonding

Host–guest inclusion systems of Pt(IV)-bis(benzoato) anticancer drug candidates and cyclodextrins

How to extend the use of grid-based interaction energy maps from chemistry to biotopics

Impact of Dynamically Exposed Polarity on Permeability and Solubility of Chameleonic Drugs Beyond the Rule of 5

Influence of Conformation on GRIND-Based Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR)

Insight into the lipophilicity of the aromatic N-oxide moiety

Intramolecular hydrogen bonding: An opportunity for improved design in medicinal chemistry

Ionic Partition Diagram of the Zwitterionic Antihistamine Cetirizine

Ionization, lipophilicity, and molecular modeling to investigate permeability and other biological properties of amlodipine

Learning how to use IAM chromatography for predicting permeability

Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators ⬇️

Lipophilicity behaviour of the Zwitterionic antihistamine cetirizine in phosphatidylcholine liposomes/water systems

Lipophilicity of amyloid β-peptide 12-28 and 25-35 to unravel their ability to promote hydrophobic and electrostatic interactions

Log P as a tool in intramolecular hydrogen bond considerations

Mechanisms of liposomes/water partitioning of (p-methylbenzyl)alkylamines

Molecular Interaction Fields (MIFs) to Predict Lipophilicity and ADME Profile of Antitumor Pt(II) Complexes

Molecular and statistical modeling of reduction peak potential and lipophilicity of platinum(IV) complexes

Molecular descriptors for polarity: the need of going beyond polar surface area.

Molecular interaction fields based descriptors to interpret and compare chromatographic indexes

Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes.

Molecular-Dynamics and NMR Investigation of the Property Space of the Zwitterionic Antihistamine Cetirizine

Multivariate analysis applied to Raman mapping of dye-functionalized carbon nanotubes: a novel approach to support the rational design of functional nanostructures

New 1,4-dihydropyridines conjugated to furoxanyl moieties, endowed with both nitric oxide-like and calcium channel antagonist vasodilator activities.

On the complexation of Trolox with methyl-β-cyclodextrin: characterization, molecular modelling and photostabilizing properties

OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes.

Paramagnetic water proton relaxation enhancement: from contrast agents in MRI to reagents for quantitative "in vitro" assays

Prediction and interpretation of the lipophilicity of small peptides

Profile of the intermolecular forces governing the interaction of drugs with mucin

Pyrazole analogues of prazosin

Recognition forces in ligand–protein complexes: Blending information from different sources

Relationship between Passive Permeability and Molecular Polarity Using Block Relevance Analysis.

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Structural investigation of Ca 2+ antagonists benzofurazanyl and benzofuroxanyl-1,4-dihydropyridines

Structure-Property Relationships in the Basicity and Lipophilicity of Arylalkylamine Oxides

Synthesis, characterization, structure, molecular modeling studies and biological activity of sterically crowded Pt(II) complexes containing bis(imidazole) ligands

The Block Relevance (BR) analysis supports the dominating effect of solutes hydrogen bond acidity on ΔlogP(oct-tol).

The relevance of polar surface area (PSA) in rationalizing biological properties of several cis-diamminemalonatoplatinum(II) derivatives

Thermolysis of 4-(2-azido-3-nitrophenyl)-1,4-dihydropyridines as source of β-carboline derivatives and some related compounds

Umbelliferone aminoalkyl derivatives as inhibitors of human oxidosqualene-lanosterol cyclase

Updating molecular properties during early drug discovery.

Why we need to implement intramolecular hydrogen-bonding considerations in drug discovery.