List of works - Antonella Ciancetta

2-Arylpyrazolo[4,3-d]pyrimidin-7-amino derivatives as new potent and selective human A3 adenosine receptor antagonists. Molecular modeling studies and pharmacological evaluation

scientific article published on 7 March 2013

5,7-Disubstituted-[1,2,4]triazolo[1,5- a ][1,3,5]triazines as pharmacological tools to explore the antagonist selectivity profiles toward adenosine receptors

scientific article published on 15 December 2015

7-Amino-2-phenylpyrazolo[4,3-d]pyrimidine derivatives: structural investigations at the 5-position to target human A₁ and A(2A) adenosine receptors. Molecular modeling and pharmacological studies

scientific article

A QM/MM study of the binding of RAPTA ligands to cathepsin B

scientific article published on 24 June 2011

A3 adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states

scientific article published on 22 November 2019

Activation of carboplatin by carbonate: a theoretical investigation

scientific article published in 2012

Advances in Computational Techniques to Study GPCR-Ligand Recognition

scientific article published on 14 September 2015

Alternative quality assessment strategy to compare performances of GPCR-ligand docking protocols: the human adenosine A(2A) receptor as a case study

scientific article published on 31 July 2014

Aquaporin inhibition by gold(III) compounds: new insights

scientific article published on 7 May 2013

Bridging molecular docking to membrane molecular dynamics to investigate GPCR-ligand recognition: the human A₂A adenosine receptor as a key study

scientific article published on 8 January 2014

Conjugates between minor groove binders and Zn(II)-tach complexes: Synthesis, characterization, and interaction with plasmid DNA

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

scientific article published on 28 March 2016

Demystifying P2Y1 Receptor Ligand Recognition through Docking and Molecular Dynamics Analyses

scientific article

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.

scientific article published on 29 May 2015

Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

scientific article published on 19 May 2022

Exploring the directionality of 5-substitutions in a new series of 5-alkylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine as a strategy to design novel human a(3) adenosine receptor antagonists

scientific article published on 9 November 2012

Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations

article

In Silico 3D Modeling of Binding Activities

scientific article published in January 2016

Influence of key amino acid mutation on the active site structure and on folding in acetyl-CoA synthase: a theoretical perspective

scientific article published in 2015

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova

scientific article

Perturbation of fluid dynamics properties of water molecules during G protein-coupled receptor-ligand recognition: the human A2A adenosine receptor as a key study

scientific article published on 6 October 2014

Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction

scientific article published on 28 September 2021

Purine (N)-Methanocarba Nucleoside Derivatives Lacking an Exocyclic Amine as Selective A3 Adenosine Receptor Agonists.

scientific article

Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines and Structurally Simplified Analogs. Chemistry and SAR Profile as Adenosine Receptor Antagonists

scientific article published on 6 May 2016

Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT.

scientific article published on 14 May 2010

Revisiting a receptor-based pharmacophore hypothesis for human A(2A) adenosine receptor antagonists

scientific article published on 20 June 2013

Scaffold Decoration at Positions 5 and 8 of 1,2,4-Triazolo[1,5-c]Pyrimidines to Explore the Antagonist Profiling on Adenosine Receptors: A Preliminary Structure–Activity Relationship Study

scientific article published on 11 July 2014

Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure

scientific article published on 06 February 2021

South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase.

scientific article published on 13 July 2016

Structural Probing and Molecular Modeling of the A₃ Adenosine Receptor: A Focus on Agonist Binding

scientific article

Structural refinement of pyrazolo[4,3-d]pyrimidine derivatives to obtain highly potent and selective antagonists for the human A3 adenosine receptor

scientific article published on 17 November 2015

Structure activity relationship of 2-arylalkynyl-adenine derivatives as human A3 adenosine receptor antagonists

scientific article published on 18 October 2018

Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.

scientific article

Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HT2B/5HT2C Serotonin Receptor Antagonists

scientific article

Structure-Guided Modification of Heterocyclic Antagonists of the P2Y14 Receptor

scientific article published on 16 May 2018

Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System

Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound

scientific article

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

scientific article

Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000.

scientific article published on 20 March 2015

List of works by Antonella Ciancetta

2-Arylpyrazolo[4,3-d]pyrimidin-7-amino derivatives as new potent and selective human A3 adenosine receptor antagonists. Molecular modeling studies and pharmacological evaluation

5,7-Disubstituted-[1,2,4]triazolo[1,5- a ][1,3,5]triazines as pharmacological tools to explore the antagonist selectivity profiles toward adenosine receptors

7-Amino-2-phenylpyrazolo[4,3-d]pyrimidine derivatives: structural investigations at the 5-position to target human A₁ and A(2A) adenosine receptors. Molecular modeling and pharmacological studies

A QM/MM study of the binding of RAPTA ligands to cathepsin B

A3 adenosine receptor activation mechanisms: molecular dynamics analysis of inactive, active, and fully active states

Activation of carboplatin by carbonate: a theoretical investigation

Advances in Computational Techniques to Study GPCR-Ligand Recognition

Alternative quality assessment strategy to compare performances of GPCR-ligand docking protocols: the human adenosine A(2A) receptor as a case study

Aquaporin inhibition by gold(III) compounds: new insights

Bridging molecular docking to membrane molecular dynamics to investigate GPCR-ligand recognition: the human A₂A adenosine receptor as a key study

Conjugates between minor groove binders and Zn(II)-tach complexes: Synthesis, characterization, and interaction with plasmid DNA

Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations

Demystifying P2Y1 Receptor Ligand Recognition through Docking and Molecular Dynamics Analyses

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.

Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo

Exploring the directionality of 5-substitutions in a new series of 5-alkylaminopyrazolo[4,3-e]1,2,4-triazolo[1,5-c]pyrimidine as a strategy to design novel human a(3) adenosine receptor antagonists

Exploring the recognition pathway at the human A2A adenosine receptor of the endogenous agonist adenosine using supervised molecular dynamics simulations

In Silico 3D Modeling of Binding Activities

Influence of key amino acid mutation on the active site structure and on folding in acetyl-CoA synthase: a theoretical perspective

New Trends in Inspecting GPCR-ligand Recognition Process: the Contribution of the Molecular Modeling Section (MMS) at the University of Padova

Perturbation of fluid dynamics properties of water molecules during G protein-coupled receptor-ligand recognition: the human A2A adenosine receptor as a key study

Probe Confined Dynamic Mapping for G Protein-Coupled Receptor Allosteric Site Prediction

Purine (N)-Methanocarba Nucleoside Derivatives Lacking an Exocyclic Amine as Selective A3 Adenosine Receptor Agonists.

Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidines and Structurally Simplified Analogs. Chemistry and SAR Profile as Adenosine Receptor Antagonists

Rationalization of the inhibition activity of structurally related organometallic compounds against the drug target cathepsin B by DFT.

Revisiting a receptor-based pharmacophore hypothesis for human A(2A) adenosine receptor antagonists

Scaffold Decoration at Positions 5 and 8 of 1,2,4-Triazolo[1,5-c]Pyrimidines to Explore the Antagonist Profiling on Adenosine Receptors: A Preliminary Structure–Activity Relationship Study

Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure

South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase.

Structural Probing and Molecular Modeling of the A₃ Adenosine Receptor: A Focus on Agonist Binding

Structural refinement of pyrazolo[4,3-d]pyrimidine derivatives to obtain highly potent and selective antagonists for the human A3 adenosine receptor

Structure activity relationship of 2-arylalkynyl-adenine derivatives as human A3 adenosine receptor antagonists

Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.

Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HT2B/5HT2C Serotonin Receptor Antagonists

Structure-Guided Modification of Heterocyclic Antagonists of the P2Y14 Receptor

Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System

Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

Understanding allosteric interactions in G protein-coupled receptors using Supervised Molecular Dynamics: A prototype study analysing the human A3 adenosine receptor positive allosteric modulator LUF6000.