List of works - Claudio N. Cavasotto

2,3-Dihydro-1-benzofuran derivatives as a series of potent selective cannabinoid receptor 2 agonists: design, synthesis, and binding mode prediction through ligand-steered modeling.

scientific article published on October 2009

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

scientific article

A fluorescence nanoscopy marker for corticotropin-releasing hormone type 1 receptor: computer design, synthesis, signaling effects, super-resolved fluorescence imaging, and in situ affinity constant in cells

scientific article published on 01 November 2018

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

scientific article

Androgen Receptor Mutations Identified in Prostate Cancer and Androgen Insensitivity Syndrome Display Aberrant ART-27 Coactivator Function

scientific article published on 26 May 2005

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

scientific article published on 01 January 2020

Bioinformatic analysis of RHO family of GTPases identifies RAC1 pharmacological inhibition as a new therapeutic strategy for hepatocellular carcinoma

scientific article published on 26 October 2020

Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.

scientific article

Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

scientific article published on 6 December 2017

De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus

scientific article published on 15 August 2019

Discovery of Novel Bovine Viral Diarrhea Inhibitors Using Structure-Based Virtual Screening on the Envelope Protein E2.

scientific article published on 26 March 2018

Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

scientific article published on 17 January 2008

Discovery of novel dengue virus entry inhibitors via a structure-based approach

article

Docking Methods for Structure-Based Library Design ⬇️

scientific article published on January 1, 2011

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

scientific article

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models.

scientific article

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

scientific article published on 26 March 2019

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles

scientific article published on 12 July 2020

High-throughput and in silico screenings in drug discovery.

scientific article published on September 2009

Homology models in docking and high-throughput docking.

scientific article published on January 2011

Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.

scientific article published on 27 May 2011

In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking

scientific article published on 28 July 2020

In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells

scientific article published on 18 January 2006

Investigating molecular dynamics-guided lead optimization of EGFR inhibitors.

scientific article published on 29 December 2015

Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds

scientific article

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors ⬇️

scientific article published on December 14, 2011

Ligand docking and structure-based virtual screening in drug discovery

scientific article

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors ⬇️

scientific article published on November 16, 2010

Mastering tricyclic ring systems for desirable functional cannabinoid activity

scientific article published on 29 September 2013

Molecular Docking Using Quantum Mechanical-Based Methods

scientific article published on 01 January 2020

Molecular modeling of glucose diffusivity in silica nanochannels.

scientific article published in November 2009

Non inflammatory boronate based glucose-responsive insulin delivery systems

scientific article (publication date: 2012)

Normal mode-based approaches in receptor ensemble docking.

scientific article published in January 2012

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.

scientific article published on 10 August 2015

Phosphorylation of liver X receptor alpha selectively regulates target gene expression in macrophages

scientific article published on 4 February 2008

Protein flexibility in ligand docking and virtual screening to protein kinases.

scientific article published in March 2004

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.

scientific article

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

article

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

scientific article

Rationally designed interfacial peptides are efficient in vitro inhibitors of HIV-1 capsid assembly with antiviral activity

scientific article

Representing receptor flexibility in ligand docking through relevant normal modes.

scientific article

Scalaradial, a Dialdehyde-Containing Marine Metabolite That Causes an Unexpected Noncovalent PLA2 Inactivation

scientific article published on 01 September 2007

Structure-based development of target-specific compound libraries

scientific article

Structure-based drug design for envelope protein E2 uncovers a new class of bovine viral diarrhea inhibitors that block virus entry

scientific article published on 12 October 2017

Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.

scientific article published on May 2003

The ULK1-FBXW5-SEC23B nexus controls autophagy

scientific article published on 31 December 2018

The binding mode of petrosaspongiolide M to the human group IIA phospholipase A(2): exploring the role of covalent and noncovalent interactions in the inhibition process

scientific article published in January 2009

The conformational stability and thermodynamics of Fur A (ferric uptake regulator) from Anabaena sp. PCC 7119.

scientific article published on 16 September 2005

The histidine-phosphocarrier protein of the phosphoenolpyruvate: sugar phosphotransferase system of Bacillus sphaericus self-associates.

scientific article

X-aptamers: a bead-based selection method for random incorporation of druglike moieties onto next-generation aptamers for enhanced binding

scientific article

List of works by Claudio N. Cavasotto

2,3-Dihydro-1-benzofuran derivatives as a series of potent selective cannabinoid receptor 2 agonists: design, synthesis, and binding mode prediction through ligand-steered modeling.

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

A fluorescence nanoscopy marker for corticotropin-releasing hormone type 1 receptor: computer design, synthesis, signaling effects, super-resolved fluorescence imaging, and in situ affinity constant in cells

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

Androgen Receptor Mutations Identified in Prostate Cancer and Androgen Insensitivity Syndrome Display Aberrant ART-27 Coactivator Function

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Bioinformatic analysis of RHO family of GTPases identifies RAC1 pharmacological inhibition as a new therapeutic strategy for hepatocellular carcinoma

Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.

Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus

Discovery of Novel Bovine Viral Diarrhea Inhibitors Using Structure-Based Virtual Screening on the Envelope Protein E2.

Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

Discovery of novel dengue virus entry inhibitors via a structure-based approach

Docking Methods for Structure-Based Library Design ⬇️

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models.

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles

High-throughput and in silico screenings in drug discovery.

Homology models in docking and high-throughput docking.

Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.

In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking

In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells

Investigating molecular dynamics-guided lead optimization of EGFR inhibitors.

Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors ⬇️

Ligand docking and structure-based virtual screening in drug discovery

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors ⬇️

Mastering tricyclic ring systems for desirable functional cannabinoid activity

Molecular Docking Using Quantum Mechanical-Based Methods

Molecular modeling of glucose diffusivity in silica nanochannels.

Non inflammatory boronate based glucose-responsive insulin delivery systems

Normal mode-based approaches in receptor ensemble docking.

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.

Phosphorylation of liver X receptor alpha selectively regulates target gene expression in macrophages

Protein flexibility in ligand docking and virtual screening to protein kinases.

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

Rationally designed interfacial peptides are efficient in vitro inhibitors of HIV-1 capsid assembly with antiviral activity

Representing receptor flexibility in ligand docking through relevant normal modes.

Scalaradial, a Dialdehyde-Containing Marine Metabolite That Causes an Unexpected Noncovalent PLA2 Inactivation

Structure-based development of target-specific compound libraries

Structure-based drug design for envelope protein E2 uncovers a new class of bovine viral diarrhea inhibitors that block virus entry

Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.

The ULK1-FBXW5-SEC23B nexus controls autophagy

The binding mode of petrosaspongiolide M to the human group IIA phospholipase A(2): exploring the role of covalent and noncovalent interactions in the inhibition process

The conformational stability and thermodynamics of Fur A (ferric uptake regulator) from Anabaena sp. PCC 7119.

The histidine-phosphocarrier protein of the phosphoenolpyruvate: sugar phosphotransferase system of Bacillus sphaericus self-associates.

X-aptamers: a bead-based selection method for random incorporation of druglike moieties onto next-generation aptamers for enhanced binding