List of works - Maurizio Fermeglia

2-Difluoromethylene-4-methylenepentanoic Acid, A Paradoxical Probe Able To Mimic the Signaling Role of 2-Oxoglutaric Acid in Cyanobacteria

scientific article published on 05 May 2011

3-Aryl-2-[1H-benzotriazol-1-yl]acrylonitriles: a novel class of potent tubulin inhibitors.

scientific article published on 8 July 2011

3D Homology Model of Sigma1 Receptor

scientific article published in July 2017

A 3D-pharmacophore model for sigma2 receptors based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives

scientific article published on 4 March 2010

A complete multiscale modelling approach for polymer-clay nanocomposites

scientific article published in August 2009

A novel approach to thermophysical properties prediction for chloro-fluoro-hydrocarbons

A simple new competition assay for heparin binding in serum applied to multivalent PAMAM dendrimers

scientific article published in May 2013

Activate and resist: L576P-KIT in GIST.

scientific article published in September 2009

Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants

scientific article published on 4 September 2009

Activity of Mannich bases of 7-hydroxycoumarin against Flaviviridae.

scientific article published on 22 November 2007

Activity of dasatinib against L576P KIT mutant melanoma: molecular, cellular, and clinical correlates

scientific article

Adaptive amphiphilic dendrimer-based nanoassemblies as robust and versatile siRNA delivery systems

scientific article published on 12 September 2014

Another brick in the wall. Validation of the σ1 receptor 3D model by computer-assisted design, synthesis, and activity of new σ1 ligands

scientific article published on 12 October 2012

Anticancer drug nanomicelles formed by self-assembling amphiphilic dendrimer to combat cancer drug resistance.

scientific article

Antifungal and antimycobacterial activity of new imidazole and triazole derivatives. A combined experimental and computational approach

scientific article published on 18 May 2006

Antimicrobial and cytotoxic arylazoenamines. Part III: antiviral activity of selected classes of arylazoenamines.

scientific article published on 15 August 2008

Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations.

scientific article published on 3 May 2009

Antimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modeling investigations

scientific article published in June 2005

Antiviral and cytotoxic activities of aminoarylazo compounds and aryltriazene derivatives.

scientific article published on 15 May 2009

Are two better than one? A novel double-mutant KIT in GIST that responds to Imatinib

scientific article published on 21 March 2013

Atomistic molecular dynamics simulations of gas diffusion and solubility in rubbery amorphous hydrocarbon polymers

BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalyzed reactions

scientific article published on 23 January 2012

Cationic carbosilane dendrimers and oligonucleotide binding: an energetic affair

scientific article published on March 2015

Chemical, pharmacological, and in vitro metabolic stability studies on enantiomerically pure RC-33 compounds: promising neuroprotective agents acting as σ₁ receptor agonists

scientific article published on 5 July 2013

Chemo-Enzymatic Synthesis and Determination of the Absolute Configuration of Both Enantiomers of Methyl trans-5-Oxo-2-pentylpyrrolidine-3-carboxylate Precursors of the Aza Analogues of (+)- and (−)-Methylenolactocin

scholarly article by Fulvia Felluga et al published November 2002 in Helvetica Chimica Acta

Computational studies on the enantioselectivity of α-chymotrypsin towards β-carbomethoxy-γ-lactams

Computer simulation of nylon-6/organoclay nanocomposites: prediction of the binding energy

Computer-Aided Simulation of a Dendrimer with a Protoporphyrinic Core as Potential, Novel Hemoprotein Mimic

scientific article published on 01 August 2002

Copper(ii) binding to flexible triethanolamine-core PAMAM dendrimers: a combined experimental/in silico approach

scientific article published on 01 January 2014

Design, synthesis and anti flaviviridae activity of N(6)-, 5',3'-O- and 5',2'-O-substituted adenine nucleoside analogs

scientific article

Development of an all-atoms force field from ab initio calculations for alternative refrigerants

article

Double-degradable responsive self-assembled multivalent arrays--temporary nanoscale recognition between dendrons and DNA.

scientific article

Estimation of the Binding Energy in Random Poly(Butylene terephtalate-co-thiodiethylene terephtalate) Copolyesters/Clay Nanocomposites via Molecular Simulation

Evolution from Covalent to Self-Assembled PAMAM-Based Dendrimers as Nanovectors for siRNA Delivery in Cancer by Coupled In Silico-Experimental Studies. Part I: Covalent siRNA Nanocarriers

scientific article published on 18 July 2019

Evolution from Covalent to Self-Assembled PAMAM-Based Dendrimers as Nanovectors for siRNA Delivery in Cancer by Coupled in Silico-Experimental Studies. Part II: Self-Assembled siRNA Nanocarriers

scientific article published on 10 July 2019

Functional analyses and molecular modeling of two c-Kit mutations responsible for imatinib secondary resistance in GIST patients

article

Functional analysis and molecular modeling show a preserved wild-type activity of p53(C238Y).

scientific article published in June 2006

Grand Canonical Monte-Carlo simulations for VOCs adsorption in non-polar zeolites

Hitting the right spot: Mechanism of action of OPB-31121, a novel and potent inhibitor of the Signal Transducer and Activator of Transcription 3 (STAT3)

scientific article

Homology Model and Docking-Based Virtual Screening for Ligands of the σ1 Receptor.

scientific article published on 27 August 2011

Host–guest inclusion complexes between anticancer drugs and β-cyclodextrin: computational studies

Hydrophobically Modified Dendrons: Developing Structure−Activity Relationships for DNA Binding and Gene Transfection

article

Identification of RC-33 as a potent and selective σ1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. Part 2: g-Scale synthesis, physicochemical characterization and in vitro metabolic stability

scientific article published on 26 February 2013

Impact of siRNA overhangs for dendrimer-mediated siRNA delivery and gene silencing.

scientific article published on 25 July 2013

Improving selectivity preserving affinity: New piperidine-4-carboxamide derivatives as effective sigma-1-ligands

scientific article published on 12 December 2014

In silico prediction of medium effects on esterification equilibrium using the COSMO-RS method

scientific article published in July 2006

Mallard blue: a high-affinity selective heparin sensor that operates in highly competitive media

scientific article published on 13 February 2013

Mimicking the 2-oxoglutaric acid signalling function using molecular probes: insights from structural and functional investigations

scientific article published on 01 July 2014

Modeling phase transitions and sorption desorption kinetics in thermo-sensitive gels for controlled drug delivery systems

Molecular dynamics reveal BCR-ABL1 polymutants as a unique mechanism of resistance to PAN-BCR-ABL1 kinase inhibitor therapy.

scientific article published on 18 February 2014

Molecular simulation of host–guest inclusion compounds: an approach to the lactodendrimers case

Multiscale Molecular Modelling of Dispersion of Nanoparticles in Polymer Systems of Industrial Interest

Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations

scientific article published in December 2006

Multiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model.

scientific article published in December 2006

Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems

On the application of cubic equations of state to synthetic high-pressure VLE measurements

article published in 1990

Perceptions and Misconceptions in Molecular Recognition: Key Factors in Self-Assembling Multivalent (SAMul) Ligands/Polyanions Selectivity

scientific article published on 24 February 2020

Pharmacophore modeling, resistant mutant isolation, docking, and MM-PBSA analysis: Combined experimental/computer-assisted approaches to identify new inhibitors of the bovine viral diarrhea virus (BVDV).

scientific article published on 29 January 2010

Polyamidoamine (Yet Not PAMAM) dendrimers as bioinspired materials for drug delivery: structure-activity relationships by molecular simulations.

scientific article published in July 2004

Polymer-clay nanocomposites: a multiscale molecular modeling approach

scientific article published on 10 February 2007

Prediction of thermophysical properties of alternative refrigerants by computational chemistry

article published in 2002

Rationalizing the F⋯S interaction discovered within a tetrafluorophenylazido-containing bola-phospholipid

scientific article published on 08 February 2012

Scaling properties in the molecular structure of three-dimensional, nanosized phenylene-based dendrimers as studied by atomistic molecular dynamics simulations

article

Scripting approach in hybrid organic–inorganic condensation simulation: the GPTMS proof-of-concept

Self-Organization of Mixtures of Fluorocarbon and Hydrocarbon Amphiphilic Thiolates on the Surface of Gold Nanoparticles

scientific article published on 27 July 2012

Shape-Persistent and Adaptive Multivalency: Rigid Transgeden (TGD) and Flexible PAMAM Dendrimers for Heparin Binding

scientific article published on 26 June 2014

Simple but highly effective three-dimensional chemical-feature-based pharmacophore model for diketo acid derivatives as hepatitis C virus RNA-dependent RNA polymerase inhibitors

scientific article published in October 2005

Simple, Fast, and Accurate In silico Estimations of Contact Angle, Surface Tension, and Work of Adhesion of Water and Oil Nanodroplets on Amorphous Polypropylene Surfaces

scientific article published on 16 May 2012

Smoothened (SMO) receptor mutations dictate resistance to vismodegib in basal cell carcinoma.

scientific article published on 26 September 2014

Sodium montmorillonite silylation: unexpected effect of the aminosilane chain length.

scientific article published on August 2010

Structural Requirements of 2-Oxoglutaric Acid Analogues To Mimic Its Signaling Function

scientific article published on 29 August 2013

Structurally flexible triethanolamine core PAMAM dendrimers are effective nanovectors for DNA transfection in vitro and in vivo to the mouse thymus.

scientific article published on 22 November 2011

Structure and energetics of biocompatible polymer nanocomposite systems: a molecular dynamics study

scientific article

Studying enzyme enantioselectivity using combined ab initio and free energy calculations: α-chymotrypsin and methyl cis- and trans-5-oxo-2-pentylpirrolidine-3-carboxylates

Synergistic experimental/computational studies on arylazoenamine derivatives that target the bovine viral diarrhea virus RNA-dependent RNA polymerase.

scientific article published on 25 June 2010

Synthesis and anti-picornaviridae in vitro activity of a new class of helicase inhibitors the N,N'-bis[4-(1H(2H)-benzotriazol-1(2)-yl)phenyl] alkyldicarboxamides

scientific article published on November 2007

Synthesis and physicochemical characterization of folate-cyclodextrin bioconjugate for active drug delivery

scientific article published in September 2003

Synthesis and receptor binding studies of some new arylcarboxamide derivatives as sigma-1 ligands.

scientific article

Synthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P45014DM by molecular docking and MM/PBSA method

scientific article published on 22 August 2007

Synthesis, biological evaluation, and three-dimensional in silico pharmacophore model for sigma(1) receptor ligands based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives

scientific article published in September 2009

T315I-mutated Bcr-Abl in chronic myeloid leukemia and imatinib: insights from a computational study

scientific article published in August 2005

T670X KIT mutations in gastrointestinal stromal tumors: making sense of missense

scientific article published on 27 January 2009

Tell me something I do not know. Multiscale molecular modeling of dendrimer/ dendron organization and self-assembly in gene therapy.

scientific article published on January 2012

The sigma enigma: in vitro/in silico site-directed mutagenesis studies unveil σ1 receptor ligand binding

scientific article published on 28 April 2014

Through the open door: Preferential binding of dasatinib to the active form of BCR-ABL unveiled by in silico experiments

scientific article published on 15 June 2013

Unchain My Blood: Lessons Learned from Self-Assembled Dendrimers as Nanoscale Heparin Binders

scientific article published on 20 August 2019

β-Catenin in desmoid-type fibromatosis: deep insights into the role of T41A and S45F mutations on protein structure and gene expression.

scientific article published on 19 June 2017

List of works by Maurizio Fermeglia

2-Difluoromethylene-4-methylenepentanoic Acid, A Paradoxical Probe Able To Mimic the Signaling Role of 2-Oxoglutaric Acid in Cyanobacteria

3-Aryl-2-[1H-benzotriazol-1-yl]acrylonitriles: a novel class of potent tubulin inhibitors.

3D Homology Model of Sigma1 Receptor

A 3D-pharmacophore model for sigma2 receptors based on a series of substituted benzo[d]oxazol-2(3H)-one derivatives

A complete multiscale modelling approach for polymer-clay nanocomposites

A novel approach to thermophysical properties prediction for chloro-fluoro-hydrocarbons

A simple new competition assay for heparin binding in serum applied to multivalent PAMAM dendrimers

Activate and resist: L576P-KIT in GIST.

Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants

Activity of Mannich bases of 7-hydroxycoumarin against Flaviviridae.

Activity of dasatinib against L576P KIT mutant melanoma: molecular, cellular, and clinical correlates

Adaptive amphiphilic dendrimer-based nanoassemblies as robust and versatile siRNA delivery systems

Another brick in the wall. Validation of the σ1 receptor 3D model by computer-assisted design, synthesis, and activity of new σ1 ligands

Anticancer drug nanomicelles formed by self-assembling amphiphilic dendrimer to combat cancer drug resistance.

Antifungal and antimycobacterial activity of new imidazole and triazole derivatives. A combined experimental and computational approach

Antimicrobial and cytotoxic arylazoenamines. Part III: antiviral activity of selected classes of arylazoenamines.

Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations.

Antimycobacterial activity of new 3-substituted 5-(pyridin-4-yl)-3H-1,3,4-oxadiazol-2-one and 2-thione derivatives. Preliminary molecular modeling investigations

Antiviral and cytotoxic activities of aminoarylazo compounds and aryltriazene derivatives.

Are two better than one? A novel double-mutant KIT in GIST that responds to Imatinib

Atomistic molecular dynamics simulations of gas diffusion and solubility in rubbery amorphous hydrocarbon polymers

BESSICC, a COSMO-RS based tool for in silico solvent screening of biocatalyzed reactions

Cationic carbosilane dendrimers and oligonucleotide binding: an energetic affair

Chemical, pharmacological, and in vitro metabolic stability studies on enantiomerically pure RC-33 compounds: promising neuroprotective agents acting as σ₁ receptor agonists

Chemo-Enzymatic Synthesis and Determination of the Absolute Configuration of Both Enantiomers of Methyl trans-5-Oxo-2-pentylpyrrolidine-3-carboxylate Precursors of the Aza Analogues of (+)- and (−)-Methylenolactocin

Computational studies on the enantioselectivity of α-chymotrypsin towards β-carbomethoxy-γ-lactams

Computer simulation of nylon-6/organoclay nanocomposites: prediction of the binding energy

Computer-Aided Simulation of a Dendrimer with a Protoporphyrinic Core as Potential, Novel Hemoprotein Mimic

Copper(ii) binding to flexible triethanolamine-core PAMAM dendrimers: a combined experimental/in silico approach

Design, synthesis and anti flaviviridae activity of N(6)-, 5',3'-O- and 5',2'-O-substituted adenine nucleoside analogs

Development of an all-atoms force field from ab initio calculations for alternative refrigerants

Double-degradable responsive self-assembled multivalent arrays--temporary nanoscale recognition between dendrons and DNA.

Estimation of the Binding Energy in Random Poly(Butylene terephtalate-co-thiodiethylene terephtalate) Copolyesters/Clay Nanocomposites via Molecular Simulation

Evolution from Covalent to Self-Assembled PAMAM-Based Dendrimers as Nanovectors for siRNA Delivery in Cancer by Coupled In Silico-Experimental Studies. Part I: Covalent siRNA Nanocarriers

Evolution from Covalent to Self-Assembled PAMAM-Based Dendrimers as Nanovectors for siRNA Delivery in Cancer by Coupled in Silico-Experimental Studies. Part II: Self-Assembled siRNA Nanocarriers

Functional analyses and molecular modeling of two c-Kit mutations responsible for imatinib secondary resistance in GIST patients

Functional analysis and molecular modeling show a preserved wild-type activity of p53(C238Y).

Grand Canonical Monte-Carlo simulations for VOCs adsorption in non-polar zeolites

Hitting the right spot: Mechanism of action of OPB-31121, a novel and potent inhibitor of the Signal Transducer and Activator of Transcription 3 (STAT3)

Homology Model and Docking-Based Virtual Screening for Ligands of the σ1 Receptor.

Host–guest inclusion complexes between anticancer drugs and β-cyclodextrin: computational studies

Hydrophobically Modified Dendrons: Developing Structure−Activity Relationships for DNA Binding and Gene Transfection

Identification of RC-33 as a potent and selective σ1 receptor agonist potentiating NGF-induced neurite outgrowth in PC12 cells. Part 2: g-Scale synthesis, physicochemical characterization and in vitro metabolic stability

Impact of siRNA overhangs for dendrimer-mediated siRNA delivery and gene silencing.

Improving selectivity preserving affinity: New piperidine-4-carboxamide derivatives as effective sigma-1-ligands

In silico prediction of medium effects on esterification equilibrium using the COSMO-RS method

Mallard blue: a high-affinity selective heparin sensor that operates in highly competitive media

Mimicking the 2-oxoglutaric acid signalling function using molecular probes: insights from structural and functional investigations

Modeling phase transitions and sorption desorption kinetics in thermo-sensitive gels for controlled drug delivery systems

Molecular dynamics reveal BCR-ABL1 polymutants as a unique mechanism of resistance to PAN-BCR-ABL1 kinase inhibitor therapy.

Molecular simulation of host–guest inclusion compounds: an approach to the lactodendrimers case

Multiscale Molecular Modelling of Dispersion of Nanoparticles in Polymer Systems of Industrial Interest

Multiscale modeling of protein transport in silicon membrane nanochannels. Part 1. Derivation of molecular parameters from computer simulations

Multiscale modeling of protein transport in silicon membrane nanochannels. Part 2. From molecular parameters to a predictive continuum diffusion model.

Nano tools for macro problems: multiscale molecular modeling of nanostructured polymer systems

On the application of cubic equations of state to synthetic high-pressure VLE measurements

Perceptions and Misconceptions in Molecular Recognition: Key Factors in Self-Assembling Multivalent (SAMul) Ligands/Polyanions Selectivity

Pharmacophore modeling, resistant mutant isolation, docking, and MM-PBSA analysis: Combined experimental/computer-assisted approaches to identify new inhibitors of the bovine viral diarrhea virus (BVDV).

Polyamidoamine (Yet Not PAMAM) dendrimers as bioinspired materials for drug delivery: structure-activity relationships by molecular simulations.

Polymer-clay nanocomposites: a multiscale molecular modeling approach

Prediction of thermophysical properties of alternative refrigerants by computational chemistry

Rationalizing the F⋯S interaction discovered within a tetrafluorophenylazido-containing bola-phospholipid

Scaling properties in the molecular structure of three-dimensional, nanosized phenylene-based dendrimers as studied by atomistic molecular dynamics simulations

Scripting approach in hybrid organic–inorganic condensation simulation: the GPTMS proof-of-concept

Self-Organization of Mixtures of Fluorocarbon and Hydrocarbon Amphiphilic Thiolates on the Surface of Gold Nanoparticles

Shape-Persistent and Adaptive Multivalency: Rigid Transgeden (TGD) and Flexible PAMAM Dendrimers for Heparin Binding

Simple but highly effective three-dimensional chemical-feature-based pharmacophore model for diketo acid derivatives as hepatitis C virus RNA-dependent RNA polymerase inhibitors

Simple, Fast, and Accurate In silico Estimations of Contact Angle, Surface Tension, and Work of Adhesion of Water and Oil Nanodroplets on Amorphous Polypropylene Surfaces

Smoothened (SMO) receptor mutations dictate resistance to vismodegib in basal cell carcinoma.

Sodium montmorillonite silylation: unexpected effect of the aminosilane chain length.

Structural Requirements of 2-Oxoglutaric Acid Analogues To Mimic Its Signaling Function

Structurally flexible triethanolamine core PAMAM dendrimers are effective nanovectors for DNA transfection in vitro and in vivo to the mouse thymus.

Structure and energetics of biocompatible polymer nanocomposite systems: a molecular dynamics study

Studying enzyme enantioselectivity using combined ab initio and free energy calculations: α-chymotrypsin and methyl cis- and trans-5-oxo-2-pentylpirrolidine-3-carboxylates

Synergistic experimental/computational studies on arylazoenamine derivatives that target the bovine viral diarrhea virus RNA-dependent RNA polymerase.

Synthesis and anti-picornaviridae in vitro activity of a new class of helicase inhibitors the N,N'-bis[4-(1H(2H)-benzotriazol-1(2)-yl)phenyl] alkyldicarboxamides

Synthesis and physicochemical characterization of folate-cyclodextrin bioconjugate for active drug delivery

Synthesis and receptor binding studies of some new arylcarboxamide derivatives as sigma-1 ligands.

Synthesis, antifungal and antimycobacterial activities of new bis-imidazole derivatives, and prediction of their binding to P45014DM by molecular docking and MM/PBSA method