A5040693788- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Fullerene Chemistry and Applications
- Carbon Nanotubes in Composites
- Photodynamic Therapy Research Studies
- Nanoplatforms for cancer theranostics
- Environmental Chemistry and Analysis
- Chemical Reaction Mechanisms
- Graphene research and applications
- Metal complexes synthesis and properties
- Nanoparticle-Based Drug Delivery
- Redox biology and oxidative stress
- Nitric Oxide and Endothelin Effects
- Water Treatment and Disinfection
- Pharmaceutical and Antibiotic Environmental Impacts
- Synthesis and Biological Evaluation
- Synthesis and Properties of Aromatic Compounds
- Molecular Junctions and Nanostructures
- Advanced biosensing and bioanalysis techniques
- Supramolecular Chemistry and Complexes
- Hemoglobin structure and function
- Bacteriophages and microbial interactions
- Nanocluster Synthesis and Applications
- Neutrophil, Myeloperoxidase and Oxidative Mechanisms
- Toxic Organic Pollutants Impact
University of Bologna
2018-2025
Azienda USL di Bologna
2024-2025
The design of molecular rotors that can rotate at ultrahigh speeds is important for the development artificial machines. Based on theoretical calculations, we demonstrate two kinds carbon nano-rings, i.e. [n]cycloparaphenylenes ([n]CPP) and cyclo[18]carbon (C18), form an ultrafast ring-in-ring nano-rotor through π-π interaction. As a high-symmetry low-barrier rotator, rotational frequency C18 in [11]CPP close to THz regime. At low temperatures, motion [11]CPP:C18 system purely rotational....
The combination of photodynamic therapy with chemotherapy (photochemotherapy, PCT) can lead to additive or synergistic antitumor effects. Usually, two different molecules, a photosensitizer (PS) and chemotherapeutic drug are used in PCT. Doxorubicin is one the most successful drugs. Despite its high efficacy, factors limit clinical use: severe side effects development chemoresistance. chromophore, able absorb light visible range, making it potential PS. Here, we exploited intrinsic...
Chlorin e6 (Ce6) is among the most used sensitizers in photodynamic (PDT) and sonodynamic (SDT) therapy; its low solubility water, however, hampers clinical exploitation. Ce6 has a strong tendency to aggregate physiological environments, reducing performance as photo/sono-sensitizer, well yielding poor pharmacokinetic pharmacodynamic properties. The interaction of with human serum albumin (HSA) (i) governs biodistribution (ii) can be improve water by encapsulation. Here, using ensemble...
Oligothiophenes bearing a benzothiophene (BT) core and S -oxide or , -dioxide moieties are herein proposed as photocatalysts for the degradation of three selected water emerging contaminants.
The persistency of COVID-19 in the world and continuous rise its variants demand new treatments to complement vaccines. Computational chemistry can assist identification moieties able lead drugs fight disease. Fullerenes carbon nanomaterials interact with proteins are considered promising antiviral agents. Here, we propose possibility repurpose fullerenes clog active site SARS-CoV-2 protease, Mpro. Through use docking, molecular dynamics, energy decomposition techniques, it is shown that C60...
We carried out a computational investigation at the density functional theory (M06-2X) level on effects of oriented external electric fields (OEEF) activation barriers and stereochemical output thermal ring opening 3-substituted cyclobutenes (C4H5X) to butadienes. It is well known that with π-electron-donor substituents (X = CH3, NH2), conrotatory outward rotation preferred, while π-electron-acceptor CHO, NO, BH2), inward process becomes favored. In presence OEEF applied along three axes x,...
The electronic, optical, and redox properties of thiophene-based materials have made them pivotal in nanoscience nanotechnology. However, the exploitation oligothiophenes photodynamic therapy is hindered by their intrinsic hydrophobicity that lowers biocompatibility availability water environments. Here, we developed human serum albumin (HSA)–oligothiophene bioconjugates afford use insoluble physiological UV–vis electrophoresis proved conjugation oligothiophene sensitizers to protein....
Temoporfin (mTHPC) is approved in Europe for the photodynamic treatment of head and neck squamous cell carcinoma (HNSCC). Although it has a promising profile, its lipophilic character hampers full exploitation potential due to high tendency aggregation reduced ROS generation that compromise therapy (PDT) efficacy. Moreover, clinical administration, mTHPC requires presence ethanol propylene glycol as solvents, often causing adverse effects site injection. In this paper we explored efficiency...
Fullerenes are considered excellent photosensitizers, being highly suitable for photodynamic therapy (PDT). A lack of water solubility and low biocompatibility are, in many instances, still hampering the full exploitation their potential nanomedicine. Here, we used human serum albumin (HSA) to disperse fullerenes by binding up five fullerene cages inside hydrophobic cavities. Albumin was bioconjugated with folic acid specifically address folate receptors that usually overexpressed several...
Carboranes are promising agents for applications in boron neutron capture therapy (BNCT), but their hydrophobicity prevents use physiological environments. Here, by using reverse docking and molecular dynamics (MD) simulations, we identified blood transport proteins as candidate carriers of carboranes. Hemoglobin showed a higher binding affinity carboranes than transthyretin human serum albumin (HSA), which well-known carborane-binding proteins. Myoglobin, ceruloplasmin, sex hormone-binding...
Temoporfin (mTHPC) is one of the most promising photosensitizers used in photodynamic therapy (PDT). Despite its clinical use, lipophilic character mTHPC still hampers full exploitation potential. Low solubility water, high tendency to aggregate, and low biocompatibility are main limitations because they cause poor stability physiological environments, dark toxicity, ultimately reduce generation reactive oxygen species (ROS). Applying a reverse docking approach, here, we identified number...
Endohedral metallofullerenes (EMFs) have great potential as radioisotope carriers for nuclear medicine and contrast agents X-ray magnetic resonance imaging. EMFs still important restrictions their use due to low solubility in physiological environments, biocompatibility, nonspecific cellular uptake, a strong dependence of peculiar properties on parameters, such pH salt content. Conjugation the with proteins can overcome many these limitations. Here we investigated thermodynamics binding...
Non-target chemical analysis of drinking water revealed the presence two new disinfectant by-product (DBP) groups in UK, halogenated-hydroxycyclopentenediones and halogenated-methanesulfonic acids. We unequivocally identified 2,2,4-tribromo-5-hydroxycyclopent-4-ene-1,3-dione (TBHCD), quantified it together with dibromomethanesulfonic acid at 122±34 326±157 ng L-1 London water, respectively (N=21). found TBHCD to be photolabile unstable tap alkaline pH. Furthermore, spectral computational...
S-nitrosylation is a redox post-translational modification widely recognized to play an important role in cellular signaling as it can modulate protein function and conformation. At the physiological level, nitrosoglutathione (GSNO) considered major NO-releasing compound due its ability transfer NO moiety thiols but structural determinants regulating specificity are not fully elucidated. In this study, we employed photosynthetic glyceraldehyde-3-phosphate dehydrogenase from Chlamydomonas...
The 9DB1 DNAzyme follows an addition–elimination (AN+DN) two-step mechanism, involving a phosphorane intermediate, where the 3′-hydroxyl group (nucleophile) of one RNA fragment attacks 5′-triphosphate another fragment. This mechanism does not involve divalent metal cation in agreement with experimental evidence. process is assisted by two proton transfers that activate nucleophile (first step) and leaving (second step). dA13 nucleotide directly involved reaction. However, it plays important...
Molecular dynamics simulations were used to quantitatively investigate the interactions between twenty proteinogenic amino acids and C60. The conserved acid backbone gave a constant energetic interaction ~5.4 kcal mol-1, while contribution binding due side chains was found be up ~5 mol-1 for tryptophan but lower, point where it slightly destabilizing, glutamic acid. effects of interplay van der Waals, hydrophobic, polar solvation on various aspects acids, which grouped as aromatic, charged,...
Au(III) is highly reactive. At odds with its reduced counterpart, Au(I), it hardly present in structural databases. And yet, the starting reactant to form gold nanoclusters (AuNCs) and constitutive component of a new class drugs. Its reactivity world apart from that iso-electronic Pt(II) species. Rather than DNA, targets proteins. interaction amino acid residues manifold. It can strongly interact residue backbones, side chains protein ends, appropriate complexes whose stabilization energy...
Non-target chemical analysis of drinking water revealed the presence two new disinfectant by-product (DBP) groups in UK, halogenated-hydroxycyclopentenediones and halogenated-methanesulfonic acids. We unequivocally identified 2,2,4-tribromo-5-hydroxycyclopent-4-ene-1,3-dione (TBHCD), quantified it together with dibromomethanesulfonic acid at 122±34 326±157 ng L-1 London water, respectively (N=21). found TBHCD to be photolabile unstable tap alkaline pH. Furthermore, spectral computational...
Abstract Calixarenes are displaying great potential for the development of new drug delivery systems, diagnostic imaging, biosensing devices and inhibitors biological processes. In particular, calixarene derivatives able to interact with many different enzymes function as inhibitors. By screening target database (PDTD) a reverse docking procedure, we identify discuss selection 100 proteins that strongly calix[4]arene. We also discover leucine (23.5 %), isoleucine (11.3 phenylalanines %)...
Abstract Thiophene‐based nanoparticles (TNPs) are promising therapeutic and imaging agents. Here, using an innovative phage‐templated synthesis, a strategy able to bypass the current limitations of TNPs in nanomedicine applications is proposed. The phage capsid decorated with oligothiophene derivatives, transforming virus 1D‐thiophene nanoparticle (1D‐TNP). A precise control shape/size obtained exploiting well‐defined morphology refactored filamentous M13 phage, engineered by display...
Herein we describe the synthesis and rearrangement of 1,3-diamino-2,7-naphthyridines 1-amino-3-oxo-2,7-naphthyridines. In case 1,3-diamino-2,7-naphthyridines, it was found that reaction influenced by both substituent at 7th position 2,7-naphthyridine ring nature cyclic amine 1st position. The influence mainly steric. 1-amino-3-oxo-2,7-naphthyridines with amines studied for first time. It revealed these substrates, occurs faster without any alkyl groups. We also observed nucleophilic addition...
Abstract The presence of two new disinfectant by-product (DBP) groups in the UK was recently shown using non-target analysis, halogenated-hydroxycyclopentenediones and halogenated-methanesulfonic acids. In this work, we confirmed structure 2,2,4-tribromo-5-hydroxycyclopent-4-ene-1,3-dione (TBHCD), quantified it together with dibromomethanesulfonic acid at 122 ± 34 326 157 ng L −1 on average London’s drinking water, respectively ( n = 21). We found TBHCD to be photolabile unstable tap water...
Nanoscale control of chemical reactivity, manipulation reaction pathways, and ultimately driving the outcome reactions are quickly becoming reality. A variety tools concurring to establish such capability. The confinement guest molecules inside nanoreactors, as hollow nanostructures carbon nanotubes (CNTs), is a straightforward highly fascinating approach. It mechanically hinders some molecular movements but also decreases free energy translation system with respect that macroscopic...