List of works - Giovanni Grazioso

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics

scientific article published on 16 November 2015

Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach

scientific article published in November 2008

Application of the Ugi reaction with multiple amino acid-derived components: synthesis and conformational evaluation of piperazine-based minimalist peptidomimetics.

scientific article

Bifunctional compounds targeting both D2 and non-α7 nACh receptors: design, synthesis and pharmacological characterization

scientific article published on 20 June 2015

Bioactive Cyclization Optimizes the Affinity of a Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) Peptide Inhibitor

scientific article published on 23 December 2020

Biological Characterization of Computationally Designed Analogs of peptide TVFTSWEEYLDWV (Pep2-8) with Increased PCSK9 Antagonistic Activity

scientific article published on 20 February 2019

Computational approaches in the rational design of improved carbonyl quenchers: focus on histidine containing dipeptides.

scientific article published on September 2016

Computationally Driven Structure Optimization, Synthesis, and Biological Evaluation of Imidazole-Based Proprotein Convertase Subtilisin/Kexin 9 (PCSK9) Inhibitors

scientific article published on 01 July 2019

Covalent docking of selected boron-based serine beta-lactamase inhibitors

scientific article published on 13 February 2015

Design of novel alpha7-subtype-preferring nicotinic acetylcholine receptor agonists: application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies

scientific article published on 24 September 2009

Design, synthesis, and pharmacological characterization of novel spirocyclic quinuclidinyl-Δ2-isoxazoline derivatives as potent and selective agonists of α7 nicotinic acetylcholine receptors

scientific article

Design, synthesis, and pharmacological characterization of novel, potent NMDA receptor antagonists

scientific article published in December 2004

Determination of acid dissociation constants of compounds active at neuronal nicotinic acetylcholine receptors by means of electrophoretic and potentiometric techniques

scientific article published in January 2010

Development of a three-dimensional model for the N-methyl-D-aspartate NR2A subunit

scientific article published in August 2005

Diazabicyclo analogues of maraviroc: synthesis, modeling, NMR studies and antiviral activity

scientific article published on 16 December 2016

Disrupting the PCSK9/LDLR protein-protein interaction by an imidazole-based minimalist peptidomimetic

scientific article

Engineering of α-conotoxin MII-derived peptides with increased selectivity for native α6β2* nicotinic acetylcholine receptors

scientific article published on 21 July 2011

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

scientific article published on 10 April 2020

Inactivation of TEM-1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations

scientific article published on 30 July 2014

Inhibition of PCSK9D374Y/LDLR Protein–Protein Interaction by Computationally Designed T9 Lupin Peptide

scientific article published on 03 December 2018

Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations

scientific article

Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.

scientific article published in November 2009

Investigating the hydrogen-bond acceptor site of the nicotinic pharmacophore model: a computational and experimental study using epibatidine-related molecular probes

scientific article

Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations

scientific article

Investigation of Chlorella pyrenoidosa Protein as a Source of Novel Angiotensin I-Converting Enzyme (ACE) and Dipeptidyl Peptidase-IV (DPP-IV) Inhibitory Peptides

scientific article published in 2021

Lupin Peptides Modulate the Protein-Protein Interaction of PCSK9 with the Low Density Lipoprotein Receptor in HepG2 Cells.

scientific article published on 18 July 2016

Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester

scientific article published on 11 September 2012

Modification of the anabaseine pyridine nucleus allows achieving binding and functional selectivity for the α3β4 nicotinic acetylcholine receptor subtype

scientific article

Molecular dynamics simulations of the Salmonella typhi Vi antigenic polysaccharide and effects of the introduction of a zwitterionic motif.

scientific article published on 24 June 2011

New analogues of epiboxidine incorporating the 4,5-dihydroisoxazole nucleus: synthesis, binding affinity at neuronal nicotinic acetylcholine receptors, and molecular modeling investigations

scientific article published in February 2009

New spirocyclic Δ²-isoxazoline derivatives related to selective agonists of α7 neuronal nicotinic acetylcholine receptors

scientific article

Nicotine-modulated subunit stoichiometry affects stability and trafficking of α3β4 nicotinic receptor.

scientific article published in July 2013

Novel tricyclic Delta(2)-isoxazoline and 3-oxo-2-methyl-isoxazolidine derivatives: synthesis and binding affinity at neuronal nicotinic acetylcholine receptor subtypes

scientific article published on 27 April 2010

Peptidomimetics containing a vinyl ketone warhead as falcipain-2 inhibitors

scientific article published on 03 March 2011

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

scientific article published on 13 February 2019

Structure-based approach for identification of novel phenylboronic acids as serine-β-lactamase inhibitors.

scientific article

Structure-based drug design, synthesis and biological assays of P. falciparum Atg3-Atg8 protein-protein interaction inhibitors.

scientific article published on 30 January 2018

Synthesis and molecular modeling studies of derivatives of a highly potent peptidomimetic vinyl ester as falcipain-2 inhibitors.

scientific article

Synthesis of 3-Hydroxy- and 3-Carboxy-Δ2-isoxazoline Amino Acids and Evaluation of Their Interaction with GABA Receptors and Transporters

Synthesis of Conformationally Constrained Glutamic Acid Homologues and Investigation of Their Pharmacological Profiles

scientific article published on 01 November 2007

Synthesis of Epibatidine-Related Δ2-Isoxazoline Derivatives and Evaluation of Their Binding Affinity at Neuronal Nicotinic Acetylcholine Receptors

Synthesis of NovelN1-Substituted Bicyclic Pyrazole Amino Acids and Evaluation of Their Interaction with Glutamate Receptors

scientific article published on 01 June 2005

Synthesis of enantiomerically pure HIP-A and HIP-B and investigation of their activity as inhibitors of excitatory amino acid transporters

Synthesis of new isoxazoline-based acidic amino acids and investigation of their affinity and selectivity profile at ionotropic glutamate receptors ⬇️

scientific article published on December 23, 2010

Synthesis, Chiral Resolution and Pharmacological Evaluation of a 2,3-Benzodiazepine-Derived Noncompetitive AMPA Receptor Antagonist

scientific article published on 01 March 2009

Synthesis, binding affinity at glutamic acid receptors, neuroprotective effects, and molecular modeling investigation of novel dihydroisoxazole amino acids

scientific article

Synthesis, chiral resolution, and enantiopharmacology of a potent 2,3-benzodiazepine derivative as noncompetitive AMPA receptor antagonist.

scientific article published in January 2006

The response of Escherichia coli biofilm to salicylic acid

scientific article published on 20 February 2017

List of works by Giovanni Grazioso

Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics

Alpha7 nicotinic acetylcholine receptor agonists: prediction of their binding affinity through a molecular mechanics Poisson-Boltzmann surface area approach

Application of the Ugi reaction with multiple amino acid-derived components: synthesis and conformational evaluation of piperazine-based minimalist peptidomimetics.

Bifunctional compounds targeting both D2 and non-α7 nACh receptors: design, synthesis and pharmacological characterization

Bioactive Cyclization Optimizes the Affinity of a Proprotein Convertase Subtilisin/Kexin Type 9 (PCSK9) Peptide Inhibitor

Biological Characterization of Computationally Designed Analogs of peptide TVFTSWEEYLDWV (Pep2-8) with Increased PCSK9 Antagonistic Activity

Computational approaches in the rational design of improved carbonyl quenchers: focus on histidine containing dipeptides.

Computationally Driven Structure Optimization, Synthesis, and Biological Evaluation of Imidazole-Based Proprotein Convertase Subtilisin/Kexin 9 (PCSK9) Inhibitors

Covalent docking of selected boron-based serine beta-lactamase inhibitors

Design of novel alpha7-subtype-preferring nicotinic acetylcholine receptor agonists: application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies

Design, synthesis, and pharmacological characterization of novel spirocyclic quinuclidinyl-Δ2-isoxazoline derivatives as potent and selective agonists of α7 nicotinic acetylcholine receptors

Design, synthesis, and pharmacological characterization of novel, potent NMDA receptor antagonists

Determination of acid dissociation constants of compounds active at neuronal nicotinic acetylcholine receptors by means of electrophoretic and potentiometric techniques

Development of a three-dimensional model for the N-methyl-D-aspartate NR2A subunit

Diazabicyclo analogues of maraviroc: synthesis, modeling, NMR studies and antiviral activity

Disrupting the PCSK9/LDLR protein-protein interaction by an imidazole-based minimalist peptidomimetic

Engineering of α-conotoxin MII-derived peptides with increased selectivity for native α6β2* nicotinic acetylcholine receptors

How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs

Inactivation of TEM-1 by Avibactam (NXL-104): Insights from Quantum Mechanics/Molecular Mechanics Metadynamics Simulations

Inhibition of PCSK9D374Y/LDLR Protein–Protein Interaction by Computationally Designed T9 Lupin Peptide

Insight into the Mechanism of Hydrolysis of Meropenem by OXA-23 Serine-β-lactamase Gained by Quantum Mechanics/Molecular Mechanics Calculations

Insights into docking and scoring neuronal alpha4beta2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.

Investigating the hydrogen-bond acceptor site of the nicotinic pharmacophore model: a computational and experimental study using epibatidine-related molecular probes

Investigating the mechanism of substrate uptake and release in the glutamate transporter homologue Glt(Ph) through metadynamics simulations

Investigation of Chlorella pyrenoidosa Protein as a Source of Novel Angiotensin I-Converting Enzyme (ACE) and Dipeptidyl Peptidase-IV (DPP-IV) Inhibitory Peptides

Lupin Peptides Modulate the Protein-Protein Interaction of PCSK9 with the Low Density Lipoprotein Receptor in HepG2 Cells.

Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester

Modification of the anabaseine pyridine nucleus allows achieving binding and functional selectivity for the α3β4 nicotinic acetylcholine receptor subtype

Molecular dynamics simulations of the Salmonella typhi Vi antigenic polysaccharide and effects of the introduction of a zwitterionic motif.

New analogues of epiboxidine incorporating the 4,5-dihydroisoxazole nucleus: synthesis, binding affinity at neuronal nicotinic acetylcholine receptors, and molecular modeling investigations

New spirocyclic Δ²-isoxazoline derivatives related to selective agonists of α7 neuronal nicotinic acetylcholine receptors

Nicotine-modulated subunit stoichiometry affects stability and trafficking of α3β4 nicotinic receptor.

Novel tricyclic Delta(2)-isoxazoline and 3-oxo-2-methyl-isoxazolidine derivatives: synthesis and binding affinity at neuronal nicotinic acetylcholine receptor subtypes

Peptidomimetics containing a vinyl ketone warhead as falcipain-2 inhibitors

Rational design of allosteric modulators of the aromatase enzyme: An unprecedented therapeutic strategy to fight breast cancer

Structure-based approach for identification of novel phenylboronic acids as serine-β-lactamase inhibitors.

Structure-based drug design, synthesis and biological assays of P. falciparum Atg3-Atg8 protein-protein interaction inhibitors.

Synthesis and molecular modeling studies of derivatives of a highly potent peptidomimetic vinyl ester as falcipain-2 inhibitors.

Synthesis of 3-Hydroxy- and 3-Carboxy-Δ2-isoxazoline Amino Acids and Evaluation of Their Interaction with GABA Receptors and Transporters

Synthesis of Conformationally Constrained Glutamic Acid Homologues and Investigation of Their Pharmacological Profiles

Synthesis of Epibatidine-Related Δ2-Isoxazoline Derivatives and Evaluation of Their Binding Affinity at Neuronal Nicotinic Acetylcholine Receptors

Synthesis of NovelN1-Substituted Bicyclic Pyrazole Amino Acids and Evaluation of Their Interaction with Glutamate Receptors

Synthesis of enantiomerically pure HIP-A and HIP-B and investigation of their activity as inhibitors of excitatory amino acid transporters

Synthesis of new isoxazoline-based acidic amino acids and investigation of their affinity and selectivity profile at ionotropic glutamate receptors ⬇️

Synthesis, Chiral Resolution and Pharmacological Evaluation of a 2,3-Benzodiazepine-Derived Noncompetitive AMPA Receptor Antagonist

Synthesis, binding affinity at glutamic acid receptors, neuroprotective effects, and molecular modeling investigation of novel dihydroisoxazole amino acids

Synthesis, chiral resolution, and enantiopharmacology of a potent 2,3-benzodiazepine derivative as noncompetitive AMPA receptor antagonist.

The response of Escherichia coli biofilm to salicylic acid