Stefano Borocci
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View article: Antibiofilm activity of a chionodracine‐derived peptide by <scp>NMR</scp> ‐based metabolomics of cell‐free supernatant of <i>Acinetobacter baumannii</i> clinical strains
Antibiofilm activity of a chionodracine‐derived peptide by <span>NMR</span> ‐based metabolomics of cell‐free supernatant of <i>Acinetobacter baumannii</i> clinical strains Open
The ability of Acinetobacter baumannii to form biofilm is correlated with its antimicrobial resistance. The identification of antimicrobial drugs acting on biofilm is crucial to develop effective therapies. Previously, we determined that a…
View article: High‐Performance Epothilone‐Based Microtubule Stabilizers as Anticancer Agents: Insights from DFT/QTAIM/MD Computational Modeling
High‐Performance Epothilone‐Based Microtubule Stabilizers as Anticancer Agents: Insights from DFT/QTAIM/MD Computational Modeling Open
Epothilone‐based molecular agents are known to promote microtubule (MTs) assembly and stability and are commonly used for clinical studies in several cancer pathologies. For this reason, epothilones and derivatives have been largely studie…
View article: Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data‐Driven Approaches with Traditional Computational Chemistry Algorithms
Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data‐Driven Approaches with Traditional Computational Chemistry Algorithms Open
The design of complex molecular machines and devices represents one of the most ambitious frontiers in nanotechnology, synthetic chemistry, and molecular engineering. These intricate systems, inspired by biological machines, require precis…
View article: QTAIM Analysis of a [2]Rotaxane Molecular Shuttle with a 2,2′‐Bipyridyl Rigid Core
QTAIM Analysis of a [2]Rotaxane Molecular Shuttle with a 2,2′‐Bipyridyl Rigid Core Open
Chemical contacts responsible for the supramolecular assembly of a rigid H‐shaped [2]rotaxane molecular shuttle composed of a 24‐crown‐8( 24C8 ) macrocycle on a molecular thread containing two benzimidazole (Bzi) recognition sites and a ce…
View article: Impact of pharmacokinetic enhancement strategies on the antimicrobial and antioxidant activities of hydroxytyrosol
Impact of pharmacokinetic enhancement strategies on the antimicrobial and antioxidant activities of hydroxytyrosol Open
Investigation of the impact of two approaches, chemical modification by lipophilization and liposomal encapsulation, on the antioxidant and antimicrobial properties of hydroxytyrosol.
View article: On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution
On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution Open
View article: Trematocine-derived antimicrobial peptides from the Antarctic fish Trematomus bernacchaii: potent antibacterial agents against ESKAPE pathogens
Trematocine-derived antimicrobial peptides from the Antarctic fish Trematomus bernacchaii: potent antibacterial agents against ESKAPE pathogens Open
Introduction This study investigated the interaction with membrane mimetic systems (LUVs), bacterial membranes, the CD spectra, and the bactericidal activity of two designed trematocine mutants, named Trem-HK and Trem-HSK. Mutants were con…
View article: Optical and Supramolecular Properties of Cyclometalated Palladium Nanostructures with Tumor Targeting Properties in Living Mice: A Quantum Mechanics Interpretation.
Optical and Supramolecular Properties of Cyclometalated Palladium Nanostructures with Tumor Targeting Properties in Living Mice: A Quantum Mechanics Interpretation. Open
The recent discovery that metallophilic interactions between cyclometalated palladium supramolecular nanostructures – with efficient tumour accumulation rate in a skin melanoma model – maintain excellent photodynamic properties even in a h…
View article: Noble Gas Anions: An Overview of Strategies and Bonding Motifs
Noble Gas Anions: An Overview of Strategies and Bonding Motifs Open
This review article aims to provide an overview of the strategies employed to prepare noble gas anions under different environments and experimental conditions, and of the bonding motifs typically occurring in these species. Observed syste…
View article: On the conformational shaping of a visible light-driven molecular motor based on barbituric acid in solvents of increasing polarity
On the conformational shaping of a visible light-driven molecular motor based on barbituric acid in solvents of increasing polarity Open
A light-driven molecular motor based on barbituric acid is investigated in solvents of increasing polarity by microseconds time scale molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Such a synthetic motor i…
View article: Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character
Complexes of the noble-gas atoms with borazine: Theoretical insights into structure, stability, and bonding character Open
The complexes of He, Ne, Ar, Kr and Xe with B3N3H6 were investigated by MP2, CCSD(T), and SAPT ab initio methods, and accurate procedures of bonding analysis. These systems are describable as mono-, di-, and tri-coordinated to the N atoms,…
View article: Antibacterial and anticancer activity of two NK-lysin-derived peptides from the Antarctic teleost Trematomus bernacchii
Antibacterial and anticancer activity of two NK-lysin-derived peptides from the Antarctic teleost Trematomus bernacchii Open
The NK-lysin antimicrobial peptide, first identified in mammals, possesses both antibacterial and cytotoxic activity against cancer cell lines. Homologue peptides isolated from different fish species have been examined for their functional…
View article: A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions
A theoretical study of a light-powered artificial molecular motor in dichloromethane solution under equilibrium conditions Open
A light-powered molecular rotor, featuring a photo-switchable (E-Z) azobenzene unit in dichloromethane solution, is investigated by an integrated computational approach allowing a quantitative reproduction of UV/VIS absorption spectra dete…
View article: Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character
Complexes of NgHNg+ (Ng = He, Ne, Ar) with He: Theoretical insights into structure, stability, and bonding character Open
The present study concerns the factors affecting the structure, stability, and bonding character of the T-shaped and linear intermediates emerged from the recent investigation of the He(HeHHe+), He(NeHNe+), and He(ArHAr+) potential energy …
View article: The SARS-CoV-2 spike protein binds and modulates estrogen receptors
The SARS-CoV-2 spike protein binds and modulates estrogen receptors Open
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike (S) protein binds angiotensin-converting enzyme 2 as its primary infection mechanism. Interactions between S and endogenous proteins occur after infection but are not w…
View article: The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2
The Spike Mutants Website: A Worldwide Used Resource against SARS-CoV-2 Open
A large number of SARS-CoV-2 mutations in a short period of time has driven scientific research related to vaccines, new drugs, and antibodies to combat the new variants of the virus. Herein, we present a web portal containing the structur…
View article: Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins
Structural Evolution of Delta (B.1.617.2) and Omicron (BA.1) Spike Glycoproteins Open
The vast amount of epidemiologic and genomic data that were gathered as a global response to the COVID-19 pandemic that was caused by SARS-CoV-2 offer a unique opportunity to shed light on the structural evolution of coronaviruses and in p…
View article: Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond Open
The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX3+ (Ng = He-Rn; X = H, F, Cl) and NgSiF22…
View article: The SARS-CoV-2 spike protein binds and modulates estrogen receptors
The SARS-CoV-2 spike protein binds and modulates estrogen receptors Open
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) spike (S) protein binds angiotensin-converting enzyme 2 (ACE2) at the cell surface, which constitutes the primary mechanism driving SARS-CoV-2 infection. Molecular interactio…
View article: Design and Characterization of Myristoylated and Non-Myristoylated Peptides Effective against Candida spp. Clinical Isolates
Design and Characterization of Myristoylated and Non-Myristoylated Peptides Effective against Candida spp. Clinical Isolates Open
The increasing resistance of fungi to antibiotics is a severe challenge in public health, and newly effective drugs are required. Promising potential medications are lipopeptides, linear antimicrobial peptides (AMPs) conjugated to a lipid …
View article: Ionization of 2‐ and 4(5)‐Nitroimidazoles Radiosensitizers: A <i>“Kinetic Competition”</i> Between NO<sub>2</sub> and NO Losses
Ionization of 2‐ and 4(5)‐Nitroimidazoles Radiosensitizers: A <i>“Kinetic Competition”</i> Between NO<sub>2</sub> and NO Losses Open
Nitroimidazoles are a class of chemicals with a remarkable broad spectrum of applications from the production of explosives to the use as radiosensitizers in radiotherapy. The understanding of thedynamics of their fragmentation induced by …
View article: Concerning the Role of σ-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands
Concerning the Role of σ-Hole in Non-Covalent Interactions: Insights from the Study of the Complexes of ArBeO with Simple Ligands Open
The structure, stability, and bonding character of some exemplary LAr and L-ArBeO (L = He, Ne, Ar, N2, CO, F2, Cl2, ClF, HF, HCl, NH3) were investigated by MP2 and coupled-cluster calculations, and by symmetry-adapted perturbation theory. …
View article: Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein
Altered Local Interactions and Long-Range Communications in UK Variant (B.1.1.7) Spike Glycoprotein Open
The COVID-19 pandemic is caused by SARS-CoV-2. Currently, most of the research efforts towards the development of vaccines and antibodies against SARS-CoV-2 were mainly focused on the spike (S) protein, which mediates virus entry into the …
View article: On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character
On the Proton-Bound Noble Gas Dimers (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe): Relationships between Structure, Stability, and Bonding Character Open
The structure, stability, and bonding character of fifteen (Ng-H-Ng)+ and (Ng-H-Ng’)+ (Ng, Ng’ = He-Xe) compounds were explored by theoretical calculations performed at the coupled cluster level of theory. The nature of the stabilizing int…
View article: How stereochemistry of lipid components can affect lipid organization and the route of liposome internalization into cells
How stereochemistry of lipid components can affect lipid organization and the route of liposome internalization into cells Open
Lipid stereochemistry was shown to drive cell internalization of liposomes through either clathrin or caveolae. Molecular dynamic simulations highlighted molecular interactions that affect physicochemical and biological features of liposom…
View article: Multiple Recombination Events and Strong Purifying Selection at the Origin of SARS-CoV-2 Spike Glycoprotein Increased Correlated Dynamic Movements
Multiple Recombination Events and Strong Purifying Selection at the Origin of SARS-CoV-2 Spike Glycoprotein Increased Correlated Dynamic Movements Open
Our evolutionary and structural analyses revealed that the severe acute respiratory syndrome (SARS) coronavirus 2 (SARS-CoV-2) spike gene is a complex mosaic resulting from several recombination events. Additionally, the fixation of varian…
View article: VUV Photofragmentation of Chloroiodomethane: The Iso-CH<sub>2</sub>I–Cl and Iso-CH<sub>2</sub>Cl–I Radical Cation Formation
VUV Photofragmentation of Chloroiodomethane: The Iso-CH<sub>2</sub>I–Cl and Iso-CH<sub>2</sub>Cl–I Radical Cation Formation Open
Dihalomethanes XCH2Y (X and Y = F, Cl, Br, and I) are a class of compounds involved in several processes leading to the release of halogen atoms, ozone consumption, and aerosol particle formation. Neutral dihalomethanes have bee…
View article: Structural Analysis and Design of Chionodracine-Derived Peptides Using Circular Dichroism and Molecular Dynamics Simulations
Structural Analysis and Design of Chionodracine-Derived Peptides Using Circular Dichroism and Molecular Dynamics Simulations Open
Antimicrobial peptides have been identified as one of the alternatives to the extensive use of common antibiotics as they show a broad spectrum of activity against human pathogens. Among these is Chionodracine (Cnd), a host-defense peptide…
View article: Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character
Complexes of helium with neutral molecules: Progress toward a quantitative scale of bonding character Open
The complexes of helium with nearly 30 neutral molecules (M) were investigated by various techniques of bonding analysis and symmetry‐adapted perturbation theory (SAPT). The main investigated function was the local electron energy density …
View article: “Position” does matter : the photofragmentation of the nitroimidazole isomers
“Position” does matter : the photofragmentation of the nitroimidazole isomers Open
Experimental and theoretical spectroscopic methods have been combined to disentangle the fundamental mechanism of VUV induced fragmentation of the three isomers of nitroimidazole radiosensitisers.