Roberto Dallocchio
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View article: Unravelling dispersion forces in liquid-phase enantioseparation. Part III: Interplay between dispersion, repulsion, and hydrophobic forces in the enantioseparation of planar chiral 3-substituted-1-iodoethynylferrocenes
Unravelling dispersion forces in liquid-phase enantioseparation. Part III: Interplay between dispersion, repulsion, and hydrophobic forces in the enantioseparation of planar chiral 3-substituted-1-iodoethynylferrocenes Open
By using 1-(iodoethynyl)-3-arylferrocenes as test probes, this study confirmed that dispersion forces may turn steric repulsion into attraction with a strength depending on the structure of the 3-aryl group and on mobile phase polarizabili…
View article: 5,5′-Di((E)-buta-1,3-dien-1-yl)-2,2′,3,3′-tetramethoxy-1,1′-biphenyl
5,5′-Di((E)-buta-1,3-dien-1-yl)-2,2′,3,3′-tetramethoxy-1,1′-biphenyl Open
Phenylbutanoids, commonly found in various medicinal plants, have attracted significant attention due to their remarkable biological activities, including antioxidant, anti-inflammatory, and neuroprotective effects, as well as for their ve…
View article: Insights Into the Enantioseparation of Polyhalogenated 4,4′‐Bipyridines With a Cellulose <i>Tris</i>(3,5‐Dimethylphenylcarbamate)‐Based Chiral Column by Using Supercritical Fluid Chromatography
Insights Into the Enantioseparation of Polyhalogenated 4,4′‐Bipyridines With a Cellulose <i>Tris</i>(3,5‐Dimethylphenylcarbamate)‐Based Chiral Column by Using Supercritical Fluid Chromatography Open
In the last decade, by integrating experimental and computational analyses, it was demonstrated that halogen bond (HaB) may contribute to binding and enantiorecognition mechanisms underlying the HPLC enantioseparation of halogenated chiral…
View article: Design, Anticancer Activity, and Mechanistic Evaluation of a Novel Class of Selective Human Carbonic Anhydrase IX Inhibitors Featuring a Trifluorodihydroxypropanone Pharmacophore
Design, Anticancer Activity, and Mechanistic Evaluation of a Novel Class of Selective Human Carbonic Anhydrase IX Inhibitors Featuring a Trifluorodihydroxypropanone Pharmacophore Open
View article: First separation of commendamide enantiomers
First separation of commendamide enantiomers Open
N-(3-hydroxyacyl)glycines are compounds of remarkable interest due to their biogenic origin and bioactivity and as precursors of the corresponding 3-acyloxy derivatives which represent an important class of bioactive products of bacterial …
View article: Unravelling dispersion forces in liquid-phase enantioseparation. Part II: Planar chiral 1-(iodoethynyl)-3-arylferrocenes
Unravelling dispersion forces in liquid-phase enantioseparation. Part II: Planar chiral 1-(iodoethynyl)-3-arylferrocenes Open
View article: Molecular modeling study to unravel complexation of daclatasvir and its enantiomer by β-cyclodextrins. Computational analysis using quantum mechanics and molecular dynamics
Molecular modeling study to unravel complexation of daclatasvir and its enantiomer by β-cyclodextrins. Computational analysis using quantum mechanics and molecular dynamics Open
A computational study was performed to unravel mechanisms underlying capillary electrophoresis enantioseparations of daclatasvir and its (R,R,R,R)-enantiomer with native and methylated β-cyclodextrins (β-CDs) as chiral selectors. Consideri…
View article: Iodinated 4,4’‐Bipyridines with Antiproliferative Activity Against Melanoma Cell Lines
Iodinated 4,4’‐Bipyridines with Antiproliferative Activity Against Melanoma Cell Lines Open
In the last decade, biological processes involving halogen bond (HaB) as a leading interaction attracted great interest. However, although bound iodine atoms are considered powerful HaB donors, few iodinated new drugs were reported so far.…
View article: Molecular Dynamics Simulations of Amylose- and Cellulose-Based Selectors and Related Enantioseparations in Liquid Phase Chromatography
Molecular Dynamics Simulations of Amylose- and Cellulose-Based Selectors and Related Enantioseparations in Liquid Phase Chromatography Open
In the last few decades, theoretical and technical advancements in computer facilities and computational techniques have made molecular modeling a useful tool in liquid-phase enantioseparation science for exploring enantioselective recogni…
View article: Unravelling dispersion forces in liquid-phase enantioseparation. Part I: Impact of ferrocenyl versus phenyl groups
Unravelling dispersion forces in liquid-phase enantioseparation. Part I: Impact of ferrocenyl versus phenyl groups Open
View article: Sustainable Electropolymerization of Zingerone and Its C2 Symmetric Dimer for Amperometric Biosensor Films
Sustainable Electropolymerization of Zingerone and Its C2 Symmetric Dimer for Amperometric Biosensor Films Open
Polymeric permselective films are frequently used for amperometric biosensors to prevent electroactive interference present in the target matrix. Phenylenediamines are the most commonly used for the deposition of shielding polymeric films …
View article: Enantioseparation of new axially chiral carboxylic acids on polysaccharide-based chiral stationary phases under normal phase elution conditions
Enantioseparation of new axially chiral carboxylic acids on polysaccharide-based chiral stationary phases under normal phase elution conditions Open
View article: Isothermal titration calorimetry and molecular modeling study of the complex formation of daclatasvir by γ-cyclodextrin and trimethyl-β-cyclodextrin
Isothermal titration calorimetry and molecular modeling study of the complex formation of daclatasvir by γ-cyclodextrin and trimethyl-β-cyclodextrin Open
The complex formation between daclatasvir and γ-CD or heptakis(2,3,6-tri-O-methyl)-β-CD (TM-β-CD) was studied by isothermal titration calorimetry and molecular modeling. Both techniques supported the predominant formation of a 2:1 complex …
View article: Inhibitory Effect of Curcumin-Inspired Derivatives on Tyrosinase Activity and Melanogenesis
Inhibitory Effect of Curcumin-Inspired Derivatives on Tyrosinase Activity and Melanogenesis Open
Tyrosinase is a well-known copper-containing metalloenzyme typically involved in the synthesis of melanin. Recently, curcumin and several synthetic derivatives have been recognized as tyrosinase inhibitors with interesting anti-melanogenic…
View article: Enantioseparation of planar chiral ferrocenes on cellulose‐based chiral stationary phases: Benzoate versus carbamate pendant groups
Enantioseparation of planar chiral ferrocenes on cellulose‐based chiral stationary phases: Benzoate versus carbamate pendant groups Open
In this study, the enantioseparation of 14 planar chiral ferrocenes containing halogen atoms, and methyl, iodoethynyl, phenyl, and 2‐naphthyl groups, as substituents, was explored with a cellulose tris(4‐methylbenzoate) (CMB)‐based chiral …
View article: Antamanide Analogs as Potential Inhibitors of Tyrosinase
Antamanide Analogs as Potential Inhibitors of Tyrosinase Open
The tyrosinase enzyme, which catalyzes the hydroxylation of monophenols and the oxidation of o-diphenols, is typically involved in the synthesis of the dark product melanin starting from the amino acid tyrosine. Contributing to the brownin…
View article: Unravelling functions of halogen substituents in the enantioseparation of halogenated planar chiral ferrocenes on polysaccharide-based chiral stationary phases: experimental and electrostatic potential analyses
Unravelling functions of halogen substituents in the enantioseparation of halogenated planar chiral ferrocenes on polysaccharide-based chiral stationary phases: experimental and electrostatic potential analyses Open
View article: Interaction Studies between Carbonic Anhydrase and a Sulfonamide Inhibitor by Experimental and Theoretical Approaches
Interaction Studies between Carbonic Anhydrase and a Sulfonamide Inhibitor by Experimental and Theoretical Approaches Open
The most used approaches in structure-based drug design possess peculiar characteristics with advantages and limitations, and thus the management of complementary data from various techniques is of particular interest to synergistically ac…
View article: Comparative enantioseparation of planar chiral ferrocenes on polysaccharide‐based chiral stationary phases
Comparative enantioseparation of planar chiral ferrocenes on polysaccharide‐based chiral stationary phases Open
Planar chiral ferrocenes are well‐known compounds that have attracted interest for application in synthesis, catalysis, material science, and medicinal chemistry for several decades. In spite of the fact that asymmetric synthesis procedure…
View article: Exploring interaction modes between polysaccharide-based selectors and biologically active 4,4′-bipyridines by experimental and computational analysis
Exploring interaction modes between polysaccharide-based selectors and biologically active 4,4′-bipyridines by experimental and computational analysis Open
View article: Molecular Docking and Comparative Inhibitory Efficacy of Naturally Occurring Compounds on Vegetative Growth and Deoxynivalenol Biosynthesis in Fusarium culmorum
Molecular Docking and Comparative Inhibitory Efficacy of Naturally Occurring Compounds on Vegetative Growth and Deoxynivalenol Biosynthesis in Fusarium culmorum Open
The fungal pathogen Fusarium culmorum causes Fusarium head blight in cereals, resulting in yield loss and contamination of the grain by type B trichothecene mycotoxins such as deoxynivalenol (DON), and its acetylated derivatives. Synthesis…
View article: Enantioseparations of polyhalogenated 4,4’‐bipyridines on polysaccharide‐based chiral stationary phases and molecular dynamics simulations of selector–selectand interactions
Enantioseparations of polyhalogenated 4,4’‐bipyridines on polysaccharide‐based chiral stationary phases and molecular dynamics simulations of selector–selectand interactions Open
2’‐(4‐Pyridyl)‐ and 2’‐(4‐hydroxyphenyl)‐TCIBPs (TCIBP = 3,3’,5,5’‐tetrachloro‐2‐iodo‐4,4’‐bipyridyl) are chiral compounds that showed interesting inhibition activity against transthyretin fibrillation in vitro . We became interested in th…
View article: Enantioseparation of 5,5′-Dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on Polysaccharide-Based Chiral Stationary Phases: Exploring Chalcogen Bonds in Liquid-Phase Chromatography
Enantioseparation of 5,5′-Dibromo-2,2′-dichloro-3-selanyl-4,4′-bipyridines on Polysaccharide-Based Chiral Stationary Phases: Exploring Chalcogen Bonds in Liquid-Phase Chromatography Open
The chalcogen bond (ChB) is a noncovalent interaction based on electrophilic features of regions of electron charge density depletion (σ-holes) located on bound atoms of group VI. The σ-holes of sulfur and heavy chalcogen atoms (Se, Te) (d…
View article: Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4′-Bipyridine Derivatives
Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4′-Bipyridine Derivatives Open
Positive electrostatic potential (V) values are often associated with σ- and π-holes, regions of lower electron density which can interact with electron-rich sites to form noncovalent interactions. Factors impacting σ- and π-holes may thus…
View article: Syk Inhibitors: New Computational Insights into Their Intraerythrocytic Action in Plasmodium falciparum Malaria
Syk Inhibitors: New Computational Insights into Their Intraerythrocytic Action in Plasmodium falciparum Malaria Open
Resistance to antimalarial drugs has spread rapidly over the past few decades. The WHO recommends artemisinin-based combination therapies for the treatment of uncomplicated malaria, but unfortunately these approaches are losing their effic…
View article: Early combination treatment with existing HIV antivirals: an effective treatment for COVID-19?&nbsp;
Early combination treatment with existing HIV antivirals: an effective treatment for COVID-19? Open
Since no effective therapy exists, we aimed to test existing HIV antivirals for combination treatment of Coronavirus disease 19 (COVID-19). Our molecular docking findings suggest that lopinavir, ritonavir, darunavir, and atazanavir activat…
View article: Synthesis and Studies of the Inhibitory Effect of Hydroxylated Phenylpropanoids and Biphenols Derivatives on Tyrosinase and Laccase Enzymes
Synthesis and Studies of the Inhibitory Effect of Hydroxylated Phenylpropanoids and Biphenols Derivatives on Tyrosinase and Laccase Enzymes Open
The impaired activity of tyrosinase and laccase can provoke serious concerns in the life cycles of mammals, insects and microorganisms. Investigation of inhibitors of these two enzymes may lead to the discovery of whitening agents, medicin…
View article: Comparative enantioseparation of chiral 4,4’-bipyridine derivatives on coated and immobilized amylose-based chiral stationary phases
Comparative enantioseparation of chiral 4,4’-bipyridine derivatives on coated and immobilized amylose-based chiral stationary phases Open
View article: Noncovalent interactions in high-performance liquid chromatography enantioseparations on polysaccharide-based chiral selectors
Noncovalent interactions in high-performance liquid chromatography enantioseparations on polysaccharide-based chiral selectors Open
View article: Rational Design, Synthesis, Characterization and Evaluation of Iodinated 4,4′-Bipyridines as New Transthyretin Fibrillogenesis Inhibitors
Rational Design, Synthesis, Characterization and Evaluation of Iodinated 4,4′-Bipyridines as New Transthyretin Fibrillogenesis Inhibitors Open
The 3,3′,5,5′-tetrachloro-2-iodo-4,4′-bipyridine structure is proposed as a novel chemical scaffold for the design of new transthyretin (TTR) fibrillogenesis inhibitors. In the frame of a proof-of-principle exploration, four chiral 3,3′,5,…