A5019484278- Metal complexes synthesis and properties
- Ionic liquids properties and applications
- X-ray Diffraction in Crystallography
- Electrochemical Analysis and Applications
- Graphene and Nanomaterials Applications
- Crystallization and Solubility Studies
- DNA and Nucleic Acid Chemistry
- Porphyrin and Phthalocyanine Chemistry
- Photochemistry and Electron Transfer Studies
- Analytical Chemistry and Sensors
- Graphene research and applications
- Electrocatalysts for Energy Conversion
- Spectroscopy and Quantum Chemical Studies
- Chemical and Physical Properties in Aqueous Solutions
- Luminescence and Fluorescent Materials
- Nanopore and Nanochannel Transport Studies
- Nanoparticle-Based Drug Delivery
- Nanomaterials for catalytic reactions
- Catalytic C–H Functionalization Methods
- Nanoplatforms for cancer theranostics
- Analytical chemistry methods development
- Chemical Reactions and Isotopes
- Fullerene Chemistry and Applications
- Pharmaceutical and Antibiotic Environmental Impacts
- Innovative Microfluidic and Catalytic Techniques Innovation
Institute of Organic Synthesis and Photoreactivity
2021-2025
National Research Council
2021-2025
National Academies of Sciences, Engineering, and Medicine
2024
University of Udine
2016-2024
Sapienza University of Rome
2023
The monofunctional platinum drug phenanthriplatin (phenPt) blocks the replication of cancer cells even if it reacts with only one guanine base. However, there is still insufficient experimental data to improve its cytotoxicity and all previously proposed chemical modifications parent structure have resulted in a loss activity. We use theoretical tools illustrate key steps biological mechanisms phenPt; that is, activation water subsequent attack on DNA. Our simulations suggest measured...
The ability of carbon-based nanomaterials (CNM) to interact with a variety pharmaceutical drugs can be exploited in many applications. In particular, they have been studied both as carriers for vivo drug delivery and sorbents the treatment water polluted by pharmaceuticals. recent years, large number experimental studies was also assisted computational work tool provide understanding at molecular level structural thermodynamic aspects adsorption processes. Quantum mechanical methods,...
X-ray absorption spectroscopy (XAS) has been employed to study the coordination of Ag+ ion in aqueous solution. The conjunction extended fine structure (EXAFS) and near-edge (XANES) data analysis provided results suggesting preference for a first shell linear with mean Ag–O bond distance 2.34(2) Å, different from generally accepted tetrahedral model longer distance. Ab initio molecular dynamics simulations Car–Parrinello approach (CPMD) were also performed able describe hydrated solution...
An in-depth study of the hydrophobic eutectic mixtures formed by l-menthol (MEN) with butylated hydroxytoluene (BHT), 2-tert-butyl-p-cresol (TBC), and p-cresol (PC) compounds has been carried out, where TBC PC are analogous to BHT species but a different degree steric hindrance around hydroxyl group. Thermal characterization evidenced that BHT/MEN system can be classified as an ideal eutectic, while TBC/MEN PC/MEN behave type V deep solvents (DESs) for wide range compositions point. As shown...
Hybrid coordination polymers based on AgCl or AgBr and different n -picolylamine ligands show interesting tunable electronic photophysical properties.
Energy and electron transfer interplay in a supramolecular system formed by tetrapyrenyl functionalised porphyrin arene–ruthenium metalla-prisms.
The generation of solar fuels via water splitting with sunlight requires, among others, robust and efficient electrodes for the oxidation reaction. For this purpose, combination powerful molecular catalysts graphitic materials has been shown to work outstandingly well. However, in oxide-based materials, that are enormous importance as conductive or semiconductive either do not transformed into corresponding oxides. Here, we use a supramolecular strategy based on self-assembled bilayers where...
The chiral cationic complex [Ru(η
The solvation of the Ag+ ion in 1-butyl-3-methylimidazolium tetrafluoroborate ([C4mim][BF4]) ionic liquid (IL) has been studied by means experimental and theoretical methods with aim elucidating cation coordination structure thermodynamic properties. Car-Parrinello molecular dynamics (CPMD) simulations showed that is coordinated an average number four [BF4]− anions a pseudo-tetrahedral geometry. A high configurational disorder first sphere found, where can be found both mono- bidentate mode...
The uncontrolled release of pharmaceutical drugs into the environment raised serious concerns in last decades as they can potentially exert adverse effects on living organisms even at low concentrations which are typically found. Among them, platinum based cytostatic (Pt CDs) among most used cancer treatments administered via intravenous infusion and released partially intact or transformation products. In this review, studies environmental occurrence, transformation, potential ecotoxicity,...
Phenanthriplatin (PtPPH) is a monovalent platinum(II)-based complex with large cytotoxicity against cancer cells. Although the aqua-activated drug has been assumed to be precursor for DNA damage, it still under debate whether way in which that metallodrug attacks dominated by direct binding guanine base or rather an intercalated intermediate product. Aiming capture mechanism of action PtPPH, present contribution used theoretical tools systematically assess sequence all possible mechanisms on...
Three-in-one: a single bCyD polymer easily prepared in water is used to co-encapsulate cabazitaxel and bicalutamide with chlorin e6 affording nanoplatform implement multimodal cancer therapy.
Magnesium chloride is a prototypical deliquescent material whose surface properties, although central for Ziegler-Natta cataysis, have so far remained elusive to experimental characterization. In this work, we use surface-selective X-ray absorption spectroscopy (XAS) at ambient pressure in combination with multivariate curve resolution, molecular dynamics, and XAS theoretical methods track real time accurately describe the interaction between water vapor MgCl2 surface. By exposing...
The reactivity of a (1 1 0) rutile titanium dioxide surface functionalized with neutral, anionic and di-anionic forms dodecyl-phosphonic acid was studied by Density Functional based Tight Binding theory to simulate different pH conditions. Functionalization this is relevant for at least two reasons: a) protect the against external agents (e.g., preventing proliferation bacteria in medical implants) b) use these organic–inorganic hybrid materials facilitate anchoring other molecules....
Hypoxia occurs in different pathological settings as a consequence of poor vascularization and it results reduced efficacy current nosocomial treatments i.e. chemotherapy photodynamic therapy. In order to overcome these boundaries, aromatic endoperoxides (EPOs) have been studied proposed oxygen-releasing agents (ORAs) due their ability reversibly bind molecular oxygen (O2), liberating upon suitable triggering. DFT calculation the dissociation energy (Ediss) intramolecular O-O bridge...
In the presence of suitable amounts water and base, archetypical [Ir(ppy) 2 (μ-Cl)] dimer forms a complex with formula (Oppy)].
Synthesis and study of RotA, an inhibitor glycogen phosphorylase (GP), which when bound at the active site GP, produces a strong fluorescence signal, allowing utilization RotA as probe that brings GP “to light” in cellular milieu.
Abstract Hypoxia occurs in different pathological settings as a consequence of poor vascularization, and it results reduced efficacy some current nosocomial treatments i. e. chemotherapy photodynamic therapy. In order to overcome these boundaries, aromatic endoperoxides (EPOs) have been studied proposed oxygen‐releasing agents (ORAs) due their ability reversibly bind molecular oxygen (O 2 ), liberating upon suitable triggering. DFT calculation the dissociation energy (E diss ) intramolecular...
The tetrahedral shape-persistent molecule 14+ , containing four identical pyridyl pyridinium units connected via a sp3 hybridized carbon atom, has been investigated in detail by means of steady-state and time resolved spectroscopy. Remarkable photophysical properties are observed, particularly comparison with protonated methylated analogues (1H48+ 1Me48+ ), which exhibit substantially shorter excited state lifetimes lower emission quantum yields. Theoretical studies have rationalized the...
Abstract Platinum disk nano‐ and micro‐electrodes with radii in the range 40 nm–12.5 μm were fabricated using quartz capillaries laser‐puller assisted approach. The hydrogen underpotential deposition (H‐UPD), performed a 0.5 M H 2 SO 4 aqueous solution, revealed that nanoelectrodes, of 160 nm less, displayed extraordinarily large surface areas, which terms roughness factors ( RFs , i. e., ratio real areas to geometric areas) 1030–3600. This finding was attributed diffusion adsorbed species...