List of works - Alessio Lodola

5-Benzylidene-hydantoins: synthesis and antiproliferative activity on A549 lung cancer cell line

scientific article

5-benzylidene-hydantoins as new EGFR inhibitors with antiproliferative activity.

scientific article published on 19 May 2006

A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations

scientific article

Amino Acid Derivatives as Palmitoylethanolamide Prodrugs: Synthesis, In Vitro Metabolism and In Vivo Plasma Profile in Rats

scientific article

Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor.

scientific article published on 22 March 2013

Application of 3D-QSAR in the Rational Design of Receptor Ligands and Enzyme Inhibitors

scientific article published on 01 November 2005

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase

scientific article published on 02 March 2011

Application of computational methods to the design of fatty acid amide hydrolase (FAAH) inhibitors based on a carbamic template structure

scientific article published on January 2011

Applications and Advances of QM/MM Methods in Computational Enzymology

Are we using the right pharmacological tools to target EphA4?

scientific article

Atropisomerism and Conformational Equilibria: Impact on PI3Kδ Inhibition of 2-((6-Amino-9H-purin-9-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one (IC87114) and Its Conformationally Restricted Analogs

scientific article

Balancing reactivity and antitumor activity: heteroarylthioacetamide derivatives as potent and time-dependent inhibitors of EGFR

scientific article published on 13 November 2018

Benzisothiazolinone Derivatives as Potent Allosteric Monoacylglycerol Lipase Inhibitors That Functionally Mimic Sulfenylation of Regulatory Cysteines

scientific article published on 02 December 2019

Biochemical characterization of EphA2 antagonists with improved physico-chemical properties by cell-based assays and surface plasmon resonance analysis

scientific article published on 10 October 2015

Catalytic, asymmetric hypervinylogous Mukaiyama aldol reactions of extended furan-based silyl enolates

scientific article published on 11 August 2011

Combined inhibition of the EGFR/AKT pathways by a novel conjugate of quinazoline with isothiocyanate.

scientific article published on 4 April 2016

Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction.

scientific article published on 7 October 2014

Comparative Analysis of Virtual Screening Approaches in the Search for Novel EphA2 Receptor Antagonists.

scientific article published on 17 September 2015

Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase

scientific article published on 10 November 2006

Conformational effects on the pro-S hydrogen abstraction reaction in cyclooxygenase-1: an integrated QM/MM and MD study.

scientific article published on March 2013

Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

scientific article published on 2 February 2017

Correlation between energetics of collisionally activated decompositions, interaction energy and biological potency of carbamate FAAH inhibitors

scientific article published on 01 December 2007

Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas.

scientific article published on 8 September 2011

Cyclohexylcarbamic acid 3'- or 4'-substituted biphenyl-3-yl esters as fatty acid amide hydrolase inhibitors: synthesis, quantitative structure-activity relationships, and molecular modeling studies

scientific article

Design and synthesis of N-(3,3-diphenylpropenyl)alkanamides as a novel class of high-affinity MT2-selective melatonin receptor ligands.

scientific article

Dibasic biphenyl H3 receptor antagonists: Steric tolerance for a lipophilic side chain.

scientific article published on 20 December 2011

Discovery of potent and reversible monoacylglycerol lipase inhibitors.

scientific article

Dual mechanisms of action of the 5-benzylidene-hydantoin UPR1024 on lung cancer cell lines

scientific article published on February 2008

Ephrin or not? Six tough questions on Eph targeting

scientific article published on 20 March 2020

Epidermal growth factor receptor irreversible inhibitors: chemical exploration of the cysteine-trap portion.

scientific article published on October 2011

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.

scientific article published on 3 May 2016

Fatty acid amide hydrolase inhibitors: a patent review (2009-2014)

scientific article

Fibroblast growth factor receptor inhibitors: patent review (2015-2019)

scientific article published on 08 November 2019

Free-energy studies reveal a possible mechanism for oxidation-dependent inhibition of MGL.

scientific article published on 8 August 2016

Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets

scientific article

Highly Potent and Selective MT2 Melatonin Receptor Full Agonists from Conformational Analysis of 1-Benzyl-2-acylaminomethyl-tetrahydroquinolines

scientific article published on 3 September 2015

Identification of Bivalent Ligands with Melatonin Receptor Agonist and Fatty Acid Amide Hydrolase (FAAH) Inhibitory Activity That Exhibit Ocular Hypotensive Effect in the Rabbit

scientific article published on 04 September 2018

Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling

scientific article

Insights in the mechanism of action and inhibition of N-acylethanolamine acid amidase by means of computational methods

scientific article

Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.

scientific article published on April 2009

Irreversible inhibition of epidermal growth factor receptor activity by 3-aminopropanamides.

scientific article published on 17 February 2012

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

scientific article

Lithocholic acid is an Eph-ephrin ligand interfering with Eph-kinase activation

scientific article

Long-lasting inhibition of EGFR autophosphorylation in A549 tumor cells by intracellular accumulation of non-covalent inhibitors.

scientific article published on 11 August 2013

MT1-selective melatonin receptor ligands: synthesis, pharmacological evaluation, and molecular dynamics investigation of N-{[(3-O-substituted)anilino]alkyl}amides.

scientific article

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

scientific article published on 12 January 2017

Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.

scientific article published on 22 December 2016

N-(2-Oxo-3-oxetanyl)carbamic Acid Esters as N-Acylethanolamine Acid Amidase Inhibitors: Synthesis and Structure–Activity and Structure–Property Relationships

scientific article published on 10 May 2012

N-(substituted-anilinoethyl)amides: design, synthesis, and pharmacological characterization of a new class of melatonin receptor ligands

scientific article

N-Acylethanolamine Acid Amidase (NAAA): Structure, Function, and Inhibition

scientific article published on 26 March 2020

New classes of potent heparanase inhibitors from ligand-based virtual screening

scientific article published on 01 December 2020

Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase

scientific article

On the use of 2,5-dimethyl-pyrrol-1-yl-benzoic acid derivatives as EPH-ephrin antagonists

scientific article published on October 2014

Pharmacological tools in endocannabinoid neurobiology

scientific article published on 01 January 2009

Phenotype Screening of an Azole-bisindole Chemical Library Identifies URB1483 as a New Antileishmanial Agent Devoid of Toxicity on Human Cells

scientific article published on 15 December 2021

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

scientific article published on 10 December 2014

Predicting the reactivity of nitrile-carrying compounds with cysteine: a combined computational and experimental study

scientific article

Pushing the boundaries of vinylogous reactivity: catalytic enantioselective mukaiyama aldol reactions of highly unsaturated 2-silyloxyindoles

scientific article published on 03 March 2015

QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

scientific article published on 11 July 2005

Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.

scientific article

Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors

scientific article published on 7 March 2013

Relationship between chiroptical properties, structural changes and interactions in enzymes: a computational study on beta-lactamases from class A.

scientific article

Selective N-acylethanolamine-hydrolyzing acid amidase inhibition reveals a key role for endogenous palmitoylethanolamide in inflammation.

scientific article

Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths

scientific article published on 03 August 2010

Structure-based virtual screening of MT2 melatonin receptor: influence of template choice and structural refinement.

scientific article

Synthesis and Structure-Activity Relationships of FAAH Inhibitors: Cyclohexylcarbamic Acid Biphenyl Esters with Chemical Modulation at the Proximal Phenyl Ring

scientific article published on 01 January 2006

Synthesis and characterization of new bivalent agents as melatonin- and histamine H3-ligands

scientific article published on 12 September 2014

Synthesis and quantitative structure-activity relationship of fatty acid amide hydrolase inhibitors: modulation at the N-portion of biphenyl-3-yl alkylcarbamates.

scientific article published on 29 May 2008

Synthesis and structure-activity relationships of N-(2-oxo-3-oxetanyl)amides as N-acylethanolamine-hydrolyzing acid amidase inhibitors.

scientific article

Synthesis and structure-activity relationships of amino acid conjugates of cholanic acid as antagonists of the EphA2 receptor.

scientific article published on 21 October 2013

Synthesis, enantiomeric resolution, and structure-activity relationship study of a series of 10,11-dihydro-5H-dibenzo[a,d]cycloheptene MT2 receptor antagonists

scientific article published on December 2007

Synthesis, pharmacological evaluation, and structure-activity relationships of benzopyran derivatives with potent SERM activity

scientific article

Target hopping as a useful tool for the identification of novel EphA2 protein-protein antagonists.

scientific article published on 20 September 2013

Targeting Eph/ephrin system in cancer therapy

scientific article published on 18 July 2017

Tetrahydroquinoline Ring as a Versatile Bioisostere of Tetralin for Melatonin Receptor Ligands.

scientific article published on 29 March 2018

The ellagitannin colonic metabolite urolithin D selectively inhibits EphA2 phosphorylation in prostate cancer cells.

scientific article published on 26 August 2015

The increasing role of QM/MM in drug discovery.

scientific article published on January 2012

Therapeutic perspectives of Eph-ephrin system modulation.

scientific article

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling

scientific article published on 14 January 2011

UniPR129 is a competitive small molecule Eph-ephrin antagonist blocking in vitro angiogenesis at low micromolar concentrations.

scientific article

Δ(5)-Cholenoyl-amino acids as selective and orally available antagonists of the Eph-ephrin system

scientific article published on 29 August 2015

List of works by Alessio Lodola

5-Benzylidene-hydantoins: synthesis and antiproliferative activity on A549 lung cancer cell line

5-benzylidene-hydantoins as new EGFR inhibitors with antiproliferative activity.

A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations

Amino Acid Derivatives as Palmitoylethanolamide Prodrugs: Synthesis, In Vitro Metabolism and In Vivo Plasma Profile in Rats

Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor.

Application of 3D-QSAR in the Rational Design of Receptor Ligands and Enzyme Inhibitors

Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase

Application of computational methods to the design of fatty acid amide hydrolase (FAAH) inhibitors based on a carbamic template structure

Applications and Advances of QM/MM Methods in Computational Enzymology

Are we using the right pharmacological tools to target EphA4?

Atropisomerism and Conformational Equilibria: Impact on PI3Kδ Inhibition of 2-((6-Amino-9H-purin-9-yl)methyl)-5-methyl-3-(o-tolyl)quinazolin-4(3H)-one (IC87114) and Its Conformationally Restricted Analogs

Balancing reactivity and antitumor activity: heteroarylthioacetamide derivatives as potent and time-dependent inhibitors of EGFR

Benzisothiazolinone Derivatives as Potent Allosteric Monoacylglycerol Lipase Inhibitors That Functionally Mimic Sulfenylation of Regulatory Cysteines

Biochemical characterization of EphA2 antagonists with improved physico-chemical properties by cell-based assays and surface plasmon resonance analysis

Catalytic, asymmetric hypervinylogous Mukaiyama aldol reactions of extended furan-based silyl enolates

Combined inhibition of the EGFR/AKT pathways by a novel conjugate of quinazoline with isothiocyanate.

Combining ligand- and structure-based approaches for the discovery of new inhibitors of the EPHA2-ephrin-A1 interaction.

Comparative Analysis of Virtual Screening Approaches in the Search for Novel EphA2 Receptor Antagonists.

Conformational effects in enzyme catalysis: reaction via a high energy conformation in fatty acid amide hydrolase

Conformational effects on the pro-S hydrogen abstraction reaction in cyclooxygenase-1: an integrated QM/MM and MD study.

Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

Correlation between energetics of collisionally activated decompositions, interaction energy and biological potency of carbamate FAAH inhibitors

Covalent inhibitors of fatty acid amide hydrolase: a rationale for the activity of piperidine and piperazine aryl ureas.

Cyclohexylcarbamic acid 3'- or 4'-substituted biphenyl-3-yl esters as fatty acid amide hydrolase inhibitors: synthesis, quantitative structure-activity relationships, and molecular modeling studies

Design and synthesis of N-(3,3-diphenylpropenyl)alkanamides as a novel class of high-affinity MT2-selective melatonin receptor ligands.

Dibasic biphenyl H3 receptor antagonists: Steric tolerance for a lipophilic side chain.

Discovery of potent and reversible monoacylglycerol lipase inhibitors.

Dual mechanisms of action of the 5-benzylidene-hydantoin UPR1024 on lung cancer cell lines

Ephrin or not? Six tough questions on Eph targeting

Epidermal growth factor receptor irreversible inhibitors: chemical exploration of the cysteine-trap portion.

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.

Fatty acid amide hydrolase inhibitors: a patent review (2009-2014)

Fibroblast growth factor receptor inhibitors: patent review (2015-2019)

Free-energy studies reveal a possible mechanism for oxidation-dependent inhibition of MGL.

Getting it right: modeling of pH, solvent and "nearly" everything else in virtual screening of biological targets

Highly Potent and Selective MT2 Melatonin Receptor Full Agonists from Conformational Analysis of 1-Benzyl-2-acylaminomethyl-tetrahydroquinolines

Identification of Bivalent Ligands with Melatonin Receptor Agonist and Fatty Acid Amide Hydrolase (FAAH) Inhibitory Activity That Exhibit Ocular Hypotensive Effect in the Rabbit

Identification of productive inhibitor binding orientation in fatty acid amide hydrolase (FAAH) by QM/MM mechanistic modelling

Insights in the mechanism of action and inhibition of N-acylethanolamine acid amidase by means of computational methods

Insights into the mechanism and inhibition of fatty acid amide hydrolase from quantum mechanics/molecular mechanics (QM/MM) modelling.

Irreversible inhibition of epidermal growth factor receptor activity by 3-aminopropanamides.

L718Q mutant EGFR escapes covalent inhibition by stabilizing a non-reactive conformation of the lung cancer drug osimertinib.

Lithocholic acid is an Eph-ephrin ligand interfering with Eph-kinase activation

Long-lasting inhibition of EGFR autophosphorylation in A549 tumor cells by intracellular accumulation of non-covalent inhibitors.

MT1-selective melatonin receptor ligands: synthesis, pharmacological evaluation, and molecular dynamics investigation of N-{[(3-O-substituted)anilino]alkyl}amides.

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8.

Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.

N-(2-Oxo-3-oxetanyl)carbamic Acid Esters as N-Acylethanolamine Acid Amidase Inhibitors: Synthesis and Structure–Activity and Structure–Property Relationships

N-(substituted-anilinoethyl)amides: design, synthesis, and pharmacological characterization of a new class of melatonin receptor ligands

N-Acylethanolamine Acid Amidase (NAAA): Structure, Function, and Inhibition

New classes of potent heparanase inhibitors from ligand-based virtual screening

Nonempirical energetic analysis of reactivity and covalent inhibition of fatty acid amide hydrolase

On the use of 2,5-dimethyl-pyrrol-1-yl-benzoic acid derivatives as EPH-ephrin antagonists

Pharmacological tools in endocannabinoid neurobiology

Phenotype Screening of an Azole-bisindole Chemical Library Identifies URB1483 as a New Antileishmanial Agent Devoid of Toxicity on Human Cells

Physical Nature of Fatty Acid Amide Hydrolase Interactions with Its Inhibitors: Testing a Simple Nonempirical Scoring Model

Predicting the reactivity of nitrile-carrying compounds with cysteine: a combined computational and experimental study

Pushing the boundaries of vinylogous reactivity: catalytic enantioselective mukaiyama aldol reactions of highly unsaturated 2-silyloxyindoles

QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

Quantum mechanics/molecular mechanics modeling of covalent addition between EGFR-cysteine 797 and N-(4-anilinoquinazolin-6-yl) acrylamide.

Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors

Relationship between chiroptical properties, structural changes and interactions in enzymes: a computational study on beta-lactamases from class A.

Selective N-acylethanolamine-hydrolyzing acid amidase inhibition reveals a key role for endogenous palmitoylethanolamide in inflammation.

Structural Fluctuations in Enzyme-Catalyzed Reactions: Determinants of Reactivity in Fatty Acid Amide Hydrolase from Multivariate Statistical Analysis of Quantum Mechanics/Molecular Mechanics Paths

Structure-based virtual screening of MT2 melatonin receptor: influence of template choice and structural refinement.

Synthesis and Structure-Activity Relationships of FAAH Inhibitors: Cyclohexylcarbamic Acid Biphenyl Esters with Chemical Modulation at the Proximal Phenyl Ring

Synthesis and characterization of new bivalent agents as melatonin- and histamine H3-ligands

Synthesis and quantitative structure-activity relationship of fatty acid amide hydrolase inhibitors: modulation at the N-portion of biphenyl-3-yl alkylcarbamates.

Synthesis and structure-activity relationships of N-(2-oxo-3-oxetanyl)amides as N-acylethanolamine-hydrolyzing acid amidase inhibitors.

Synthesis and structure-activity relationships of amino acid conjugates of cholanic acid as antagonists of the EphA2 receptor.

Synthesis, enantiomeric resolution, and structure-activity relationship study of a series of 10,11-dihydro-5H-dibenzo[a,d]cycloheptene MT2 receptor antagonists

Synthesis, pharmacological evaluation, and structure-activity relationships of benzopyran derivatives with potent SERM activity

Target hopping as a useful tool for the identification of novel EphA2 protein-protein antagonists.

Targeting Eph/ephrin system in cancer therapy

Tetrahydroquinoline Ring as a Versatile Bioisostere of Tetralin for Melatonin Receptor Ligands.

The ellagitannin colonic metabolite urolithin D selectively inhibits EphA2 phosphorylation in prostate cancer cells.

The increasing role of QM/MM in drug discovery.

Therapeutic perspectives of Eph-ephrin system modulation.

Understanding the role of carbamate reactivity in fatty acid amide hydrolase inhibition by QM/MM mechanistic modelling