Emilia Sicilia

Università della Calabria | Università della Calabria · Dipartimento di Chimica e Tecnologie Chimiche - CTC

Graphene is the newest form of elemental carbon and it is becoming rapidly a potential candidate in the framework of nano-bio research. Many reports confirm the successful use of graphene-based materials as carriers of anticancer drugs having relatively high loading capacities compared with other nanocarriers. Here, the outcomes of a systematic stu...

The outcomes of DFT‐based calculations are here reported to assess the applicability of two synthesized polypyridyl Ru(II) complexes, bearing ethynyl nile red (NR) on a bpy ligand, and two analogues, bearing modified‐NR, in photodynamic therapy. The absorption spectra, together with the non‐radiative rate constants for the S1 – Tn intersystem cross...

Polypyridyl Ru(II) complexes have attracted much attention due to their potential as light-activatable anticancer agents to be used in Photoactivated chemotherapy (PACT). The action of ruthenium-based PACT compounds relies on...

The novel hetero‐dinuclear complex trans,trans,trans‐[PtIV(py)2(N3)2(OH)(μ‐OOCCH2CH2CONHCH2‐bpyMe)IrIII(ppy)2]Cl (Pt‐Ir), exhibits charge transfer between the acceptor photochemotherapeutic Pt(IV) (Pt‐OH) and donor photodynamic Ir(III) (Ir‐NH2) fragments. It is stable in the dark, but undergoes photodecomposition more rapidly than the Pt(IV) parent...

The novel hetero‐dinuclear complex trans , trans , trans ‐[Pt IV (py) 2 (N 3 ) 2 (OH)(μ‐OOCCH 2 CH 2 CONHCH 2 ‐bpyMe)Ir III (ppy) 2 ]Cl ( Pt‐Ir ), exhibits charge transfer between the acceptor photochemotherapeutic Pt(IV) ( Pt‐OH ) and donor photodynamic Ir(III) ( Ir‐NH 2 ) fragments. It is stable in the dark, but undergoes photodecomposition more...

Catalysis-based approaches offer versatile strategies for activating anticancer prodrugs, potentially allowing precise control over drug release and localization within tumor tissues, while reducing systemic toxicity. In this study, we explore the role of the phenothiazine dye methylene blue (MB+) as a photocatalyst in conjunction with biologically...

Photoactive prodrugs offer potential for spatially-selective antitumour activity with minimal effects on normal tissues. Excited-state chemistry can induce novel effects on biochemical pathways and combat resistance to conventional drugs. Photoactive metal complexes in particular, have a rich and relatively unexplored photochemistry, especially an...

Many efforts have been made in the last few decades to selectively transport antitumor agents to their potential target sites with the aim to improve efficacy and selectivity. Indeed, this aspect could greatly improve the beneficial effects of a specific anticancer agent especially in the case of orphan tumors like the triple negative breast cancer...

The oxazaphosphorine cyclophosphamide (CP) is a DNA‐alkylating agent commonly used in cancer chemotherapy. This anticancer agent is administered as a prodrug activated by a liver cytochrome P450‐catalyzed 4‐hydroxylation reaction that yields the active, cytotoxic metabolite. The primary metabolite, 4‐hydroxycyclophosphamide, equilibrates with the r...

Nowdays, natural compounds are extensively studied for the prevention and treatment of various types of cancer due to their remarkable healing properties. In this field, encapsulating such natural anticancer agents into different delivery systems is a promising strategy for improving their therapeutic efficacy, selectivity, uptake into target tumor...

Targeting of G-quadruplex (G-Q) nucleic acids, which are helical four-stranded structures formed from guanine-rich nucleic acid sequences, has emerged in recent years as an appealing opportunity for drug intervention in anticancer therapy. Small-molecule drugs can stabilize quadruplex structures, promoting selective downregulation of gene expressio...

In situ activation of Pt(IV) to Pt(II) species is a promising strategy to control the anticancer activity and overcome the off-target toxicity linked to classic platinum chemotherapeutic agents. Herein, we present the design and synthesis of two new asymmetric Pt(IV) derivatives of cisplatin and oxaliplatin (1·TARF and 2·TARF, respectively) bearing...

α-Pyridyl thiosemicarbazones (TSC) such as Triapine (3AP) and Dp44mT are a promising class of anticancer agents. Contrary to Triapine, Dp44mT showed a pronounced synergism with CuII, which may be due to the generation of reactive oxygen species (ROS) by Dp44mT-bound CuII ions. However, in the intracellular environment, CuII complexes have to cope w...

This work deals with the use of cellulose and treated waste cellulose in order to improve the mechanical performance of bitumen. In particular, the cellulose deriving by waste of the agri-food industry was subject to preliminary acid treatment and bleaching step to remove completely lignin. The present research shows the effectiveness of this biopo...

In situ activation of Pt(IV) to Pt(II) species is a promising strategy to control anticancer activity and overcome off-target toxicity linked to classic platinum chemotherapeutic agents. Herein, we present the design and synthesis of two new asymmetric Pt(IV) derivatives of cisplatin and oxaliplatin (1·TARF and 2·TARF, respectively) bearing a 2',3'...

Aiming at reducing the unselective cytotoxicity of Pt(II) chemotherapeutics, a great deal of effort has been concentrated into the design of metal-containing drugs with different anticancer mechanisms of action. Inert Pt(IV) prodrugs have been proposed to be a valid alternative as they are activated by reduction directly into the cell releasing act...

A series of novel cationic curcumin-based Pt(II) complexes with neutral (N^N) ligands and triflate anions as counterions, [(N^N)Pt(curc)]CF3SO3, 1-4, were synthesised and fully characterised. The antioxidant radical scavenging activity of complexes 1-4 was measured spectrophotometrically using DPPH as the internal probe. Computational strategies ha...

Dual-action drugs are occupying an important place in the scientific landscape of cancer research owing to the possibility to combine different therapeutic strategies into a single molecule. In the present work, the behavior of two BODIPY-appended monofunctional Pt(II) complexes, one mononuclear and one binuclear, recently synthesized and tested fo...

Cyclophosphamide is a well-known anticancer agent acting by means of DNA alkylation. Associated with its tumor selectivity, it also possesses a wide spectrum of toxicities. As the requirement of metabolic activation before cyclophosphamide exerts either its therapeutic or toxic effects is well recognized, research aiming at elucidating the pathways...

Ruthenium-based complexes represent a new frontier in light-mediated therapeutic strategies against cancer. Here, a density functional-theory-based computational investigation, of the photophysical properties of a conjugate BODIPY-Ru(II) complex, is presented. Such a complex was reported to be a good photosensitizer for photodynamic therapy (PDT),...

Glutathione (GSH) is the most abundant thiol in mammalian cells and plays a crucial role in maintaining redox cellular homeostasis. The thiols of two GSH molecules can be oxidized to the disulfide GSSG. The cytosolic GSH/GSSG ratio is very high (>100), and its reduction can lead to apoptosis or necrosis, which are of interest in cancer research. Cu...

An in-depth computational study of the ability of a recently proposed multi-action Ru(II)-Pt(IV) conjugate to act as a photosensitizer in photodynamic therapy (PDT) and chemotherapeutic drugs is presented here. The investigated complex is characterized by a polypyridyl Ru(II) chromophore linked to a Pt(IV) complex that, acting as a prodrug, should...

The photophysical properties of two classes of porphyrins and metalloporphyrins linked to N-heterocyclic carbene (NHC) Au(I) complexes have been investigated by means of density functional theory and its time-dependent extension for their potential application in photodynamic therapy. For this purpose, the absorption spectra, the singlet-triplet en...

Glutathione (GSH) is the most abundant thiol in mammalian cells and plays a crucial role in maintaining the redox state of many biomolecules, in detoxification and antioxidant defence. The thiols of two GSH molecules can be oxidized to the disulphide GSSG. The cytosolic GSH/GSSG ratio is very high (> 100), and its decrease can lead to apoptosis or...

Platinum compounds cytotoxicity is strictly related to their ability to be converted into active mono- and di-aquated species and consequently to the replacement of labile ligands by water molecules. This activation process makes the platinum center prone to nucleophilic substitution by DNA purines. In the present work, quantum mechanical density f...

In this study, the ability of l-ascorbic acid to form complexes with Fe³⁺ and Cu²⁺ ions was investigated by using a combination of potentiometric measurements and DFT computations with the aim to recognize the coordination modes of the ligand and the most reliable complexes. Speciation profiles obtained by potentiometric titrations in aqueous solut...

Para-sulfocalix[n]arenes are promising host molecules that can accommodate various chemotherapeutic drugs. Pt(IV)-based complexes, including satraplatin and asplatin, are promising alternatives that overcome the shortcomings of Pt(II) complexes. In this study, asplatin has been synthesized by fusing acetylsalicylic acid (aspirin) and cisplatin. Fur...

The mechanism for the photocatalytic activation of Pt(IV) anticancer prodrugs by riboflavin in the presence of NADH has been investigated by DFT. In the first step of the reaction, the oxidation kinetics of NADH to afford the catalytically active riboflavin hydroquinone is dramatically favoured by generation of the flavin triplet excited state. In...

A computational investigation of the mechanism of dihydrosanguinarine (DHSAN) photoactivation and its conversion into the active drug sanguinarine (SAN) is here reported. The reaction mechanism of DHSAN photoconversion was fully explored by considering its excitation first, essential for generating one of the reactants, the 1O2, and then locating a...

In the present paper, density functional theory (DFT) has been applied to the study of the activation mechanism of a new selenium azo‐rhodamine (azoSeRho) in presence of the tripeptide thiol, glutathione (GSH), as potent activatable photosensitizer to be employed in photodynamic therapy. The introduction of the azo group into the conjugated system...

Chemotherapies for cancer treatment usually suffer from poor targeting ability and serious side-effects. To improve the treatment efficiency and reduce side effects, photoactivatable chemotherapy has been recently proposed for precise cancer treatment with high spatiotemporal resolution. However, most photoactivatable prodrugs require decoration by...

Chemotherapies for cancer treatment usually suffer from poor targeting ability and serious side-effects. To improve the treatment efficiency and reduce side effects, photoactivatable chemotherapy has been recently proposed for precise cancer treatment with high spatiotemporal resolution. However, most photoactivatable prodrugs require decoration by...

Chemotherapies for cancer treatment usually suffer from poor targeting ability and serious side-effects. To improve the treatment efficiency and reduce side effects, photoactivatable chemotherapy has been recently proposed for precise cancer treatment with high spatiotemporal resolution. However, most photoactivatable prodrugs require decoration by...

Chemotherapies for cancer treatment usually suffer from poor targeting ability and serious side-effects. To improve the treatment efficiency and reduce side effects, photoactivatable chemotherapy has been recently proposed for precise cancer treatment with high spatiotemporal resolution. However, most photoactivatable prodrugs require decoration by...

Gold(III) complexes have recently emerged as new versatile and efficacious metal containing anticancer agents. In an attempt to reconcile the specific affinity of such complexes for target sulfur containing biomolecules with their capability to strongly bind thiol‐containing compounds widely distributed in non‐tumoral cells, a new series of cyclome...

p-Sulfonatocalix[n]arenes have shown excellent potential for accommodating chemotherapeutic drugs through host-guest complexation and enhancing their anticancer activity. Betaine has been reported to exert an anticancer effect at high concentrations. In order to increase its concentration in cancer cells, we have complexed it with p-SC4, which rele...

Heteroleptic Cu(ii) compounds containing 4,4′-bis(hydroxymethyl)-2,2′-bipyridine (bipy-OH), tropolonate (Trop) and saccharinate (Sac) have been synthesized and characterized. Different synthetic procedures have been followed for the preparation of a neutral Sac [(bipy-OH)Cu(Trop)Sac], 2, selectively isolated in its blue anhydrous 2a and green mono-...

Sulfonated Polysulfone (sPSU) is emerging as a concrete alternative to Nafion ionomer for the development of proton exchange electrolytic membranes for low cost, environmentally friendly and high-performance PEM fuel cells. This ionomer has recently gained great consideration since it can effectively combine large availability on the market, excell...

The monofunctional Pt(II) drug phenanthriplatin is a leading preclinical anticancer drug, whose main characteristic is the presence of the extended aromatic system of the phenanthridine ligand, which allows intercalation. Intercalation, in turn, induces DNA unwinding and facilitates DNA binding. Aiming at verifying to what extent the peculiar cytot...

A detailed computational exploration of the most relevant steps of iodido Pt(IV) complexes reduction and Pt(II) drugs mechanism of action and eventual deactivation is presented here inspired by the recent findings on iodido Pt(II) complexes and surprising re‐evaluation of their cytotoxic activity. Pt(II) and Pt(IV) model systems are investigated an...

The design and development of stable molecular iron electrocatalysts able to work with low overpotential in the oxidation of water to molecular oxygen is an essential challenge for sustainable energy applications. Our group has recently developed stable iron(0) N-heterocyclic carbene (NHC) complexes bearing a non-innocent cyclopentadienone (Cp=O) l...

Synthesis of polyurethane foams catalyzed by sodium chloride both in prepolymer preparation and elongation step. The reaction mechanism involves the role of a proton shuttle between two terminal OH groups of PEG 400.

P-sulfonatocalix[n]arenes have demonstrated a great potential for encapsulation of therapeutic drugs via host-guest complexation to improve solubility, stability, and bioavailability of encapsulated drugs. In this work, guest-host complexes of a third-generation anticancer drug (oxaliplatin) and p-4-sulfocalix[n]arenes (n = 4 and 6; p-SC4 and p-SC6...

Supramolecular systems (macromolecules), such as calix[n]arenes (SCn), cyclodextrins (CDs), and cucurbiturils (CBs), are promising vehicles for anticancer drugs. In this work, guest−host complexes of carboplatin, a second-generation platinum-based anticancer drug, and p-4-sulfocalix[n]arenes (n = 4 and 6; PS4 and PS6, respectively) were prepared an...

The simultaneous transformation of crystalline or amorphous cellulose into a furan-based bio-oil and cellulose citrate was realized avoiding the use of strong inorganic acids, drastic conditions, enzymatic treatments or microorganism fermentation. This innovative method is very eco-friendly and involves the use of molten citric acid under solvent f...

Due to the extraordinary success of porphyrins in photodynamic therapy (PDT) and Ru compounds as chemotherapeutics, a series of RuII-porphyrin complexes has been recently synthesized and proposed as promising dual action therapeutic agents. The results of a careful DFT and TDDFT investigation on four mononuclear pyridyl triphenylporphyrin RuII-aren...

In the continuous effort to identify selective chelators towards bioavailable and toxic metal ions, the potential selectivity of a novel N,O chelating ligand, recently synthesized and claimed to be able to bind to Cu(II) ions forming stable complexes while leaving unaltered the level of essential metal ions, was scrutinized using a combined theoret...

Chemoresistance of Pt(II) based therapy is related to the extensive repair of modified DNA in the nucleus as a consequence of the nucleotide excision repair mechanism. Delivering Pt(II) complexes to the mitochondria to attack mitochondrial genome lacking repair machinery can lead to a rationally designed therapy for chemoresistant cancers and might...

Choline (Ch⁺), is a “vitamin-like” essential water-soluble organic micronutrient. The US-FDA requires that infant formula not made from cow's milk must be supplemented with Ch⁺. Direct determination of Ch⁺ in milk powders and infant formula is a challenging task due to the lack of a detectable chromophore, its existence in free and complexed forms...

In the search for new and more active anticancer drugs, light-activated compounds are emerging as effective drugs to be used in photodynamic therapy (PDT) and photoactivated chemotherapy (PACT). These clinical treatments are able to overcome severe side-effects caused by conventional Pt(II) complexes in chemotherapy, since the cytotoxic species are...

Organometallic complexes with novel activation mechanisms are attractive anticancer drug candidates. Here, we show that half-sandwich iodido cyclopentadienyl iridium(III) azopyridine complexes exhibit potent antiproliferative activity towards cancer cells, in most cases more potent than cisplatin. Despite their inertness towards aquation, these iod...

The study of Pt(IV) antitumor prodrugs able to circumvent some drawbacks of the conventional Pt(II) chemotherapeutics is the focus of a lot of attention. This paper reports a thorough study based on experimental methods (reduction kinetics, electrochemistry, tandem mass spectrometry and IR ion spectroscopy) and quantum–mechanical DFT calculations o...

Density functional theory calculations and X-ray absorption spectroscopic data suggest an unusual activation mechanism for this potent Os anticancer complex: catalytic attack by intracellular thiol glutathione on the azo bond of the chelated ligand.

Enhanced sampling molecular dynamics has been used to model the reduction mechanism of the antitumoral Asplatin Pt(IV) complex, c,c,t‐[PtCl2(NH3)2(OH)(aspirin)] in the presence of l‐ascorbic acid as reducing agent. In order to overcome the timescale problem, characteristic of many chemical reactions, we enhanced the sampling of the free energy land...

In the effort to overcome issues of toxicity and resistance inherent to treatment by the approved platinum anticancer agents, a large number of cisplatin variants continues today to be prepared and tested. One of the applied strategies is to use monofunctional platinum complexes that, unlike traditional bifunctional compounds, are able to form only...

Macromolecules including macrocyclic species have been reported to have the potential to encapsulate biologically active compounds such as drugs through host-guest complexation to increase their solubility, stability and bioavailability. Here we investigate the complexation between nedaplatin, a second generation antineoplastic drug, and p-4-sulfoc...

Kinetically inert platinum(IV) complexes are receiving growing attention as promising candidates in the effort to develop safe and valid alternatives to classical square-planar Pt(II) complexes currently used in antineoplastic therapy. Their antiproliferative activity requires intracellular Pt(IV)-Pt(II) reduction (activation by reduction). In the...

Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable intermediates, while computer simulations often rely upon a good initial guess. In this work, we propose a method that...

Phenanthriplatin is a cationic monofunctional anticancer agent derived from cisplatin, with a phenanthridine ligand instead of a chlorido one, that has shown significantly enhanced cytotoxic activity compared to its parent complex. Moreover, phenanthriplatin has been derivatized to its prodrug using carboxylate ligands in the axial positions to dec...

Structures and relative stabilities of \( \left[ {{\text{Mg}}\left( {{\text{NH}}_{3} } \right)_{n = 1 - 10} } \right]^{2 + } \) clusters, obtained by using both M06-2X/6-31++G(d,p) and MP2/6-31++G(d,p) levels of theory, are reported in this paper. Binding energies and clustering energies are also given. Our computations indicate that clustering ene...

Choline is a quaternary ammonium bioactive compound that is used as a dietary supplement. Direct determination of choline in pharmaceutical formulations is a challenging analytical task. The strong UV absorbance of p-sulfonatocalix[4]arene (SC4) and its outstanding complexation properties towards quaternary ammonium compounds have been utilized to...

The modulation of the photophysical properties of a series of recently synthetized oxobacteriochlorins with the introduction of heavy atoms in the macrocycles, was investigated at density functional level of theory and by means of the time-dependent TDDFT formulation. Absorption frequencies, singlet-triplet energy gaps and spin-orbit coupling (SOC)...

Kinetically inert platinum(IV) complexes are receiving growing attention as promising candidates in the effort to develop safe and valid alternatives to classical square-planar Pt(II) complexes currently used in antineoplastic therapy. Their antiproliferative activity requires intracellular Pt(IV)–Pt(II) reduction (activation by reduction). In the...

Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable intermediates, while computer simulations often rely upon a good initial guess. In this work, we propose a method that...

The effects on the activity of thyroxine (T4) due to the chalcogen replacement in a series of peri‐substituted naphthalenes mimicking the catalytic function of deiodinase enzymes are computationally examined using density functional theory. In particular, T4 inner‐ring deiodination pathways assisted by naphthyl‐based models bearing two tellurols an...

The possible isomers of [Mg(NH3)n = 1 − 10]+ clusters have been investigated using both M06‐2X/6‐31++G(d,p) and MP2/6‐31++G(d,p) levels of theory. The isomeric distribution for each n size has been studied as a function of temperatures ranging from 25 to 400 K. To the best of our knowledge, for clusters size n > 6, this is the first theoretical stu...

The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane (H3BNH3, AB) has attracted great interest as a promising candidate but the reaction path that leads from its solid phase to hydrogen release is not yet fully understood. To address the need for insights in the atomistic de...

The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane (H_3BNH_3) has attracted great interest as a promising candidate but the reaction path that leads from its solid phase to hydrogen release is not yet fully understood. To address the need for insights in the atomistic deta...

The photophysical properties of some monomeric and dimeric BODIPY systems were investigated at the density functional theory level and herein reported. In particular, the absorption spectra were fully characterized, low energy singlet and triplet excited states were discussed also focusing on the energy difference gaps between them and computing th...

The discovery of effective hydrogen storage materials is fundamental for the progress of a clean energy economy. Ammonia borane ($\mathrm{H_3BNH_3}$) has attracted great interest as a promising candidate but the reaction path that leads from its solid phase to hydrogen release is not yet fully understood. To address the need for insights in the ato...

Density functional theory has been herein employed to provide theoretical insight into the mechanism involved in the 1O2 photosensitization from a gold-BODIPY combined complex proposed as promising photodynamic therapy agent. The protocol is thus used to compute the non-radiative rate constants for the S1Tj intersystem crossing transitions. Calcul...

Density functional theory and its time-dependent extension (DFT, TDDFT) were employed to establish the feasibility of using a series of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) in photodynamic therapy. Their absorption electronic spectra, singlet-triplet energy gaps, and spin-orbit matrix elements were computed and are discussed here....

How the tetraphenylporphyrin (TPP) and its zinc (II) complex (ZnTPP) photophysical properties (adsorption energies, singlet-triplet energy gap and spin orbit coupling contributions) can change due to the presence of an increasing number of heavy atoms in their molecular structures has been investigated by means of density functional theory and its...

Macromolecules including macrocyclic species have been reported to have the potential to encapsulate biologically active compounds such as drugs through host-guest complexation to increase their solubility, stability and bioavailability. In this paper the first experimental and theoretical investigation of the complexation between nedaplatin, a sec...

Despite the potential versatility of Vitamin C as a ligand, only for few metal complexes full characterization exists. Vitamin C metal complexes, indeed, are difficult to study experimentally because the ligand has multiple protonation and oxidation states, the metal-ligand complexes are in general not as tight as one might expect, and frequently r...

Computational modeling has a key role in the field of catalysis. Involved intermediates, as reactions should be fast, are difficult to intercept and computational investigations represent a good tool for the elucidation of reaction mechanisms, whose knowledge can be indispensable for the optimization of existing catalysts and the design of new ones...

Bis(borondifluoride)-8-imidazodipyrrometene based molecules (BOIMPY) show interesting photophysical properties. We have undertaken a computational study at DFT and TDDFT levels of theory with the aim to verify if the non-fluorescent BOIMPYs meet those properties necessary to be proposed as potential photosensitizer in photodynamic therapy (PDT). In...

The effects of Mg, Zn, Cd, and Pd dications on the photophysical properties of the tetraphenylporphyrin ligand have been explored, considering the corresponding complexes and by using the density functional theory and its time-dependent extension. Results show that absorption wavelengths do not change significantly when the metal ion changes contra...

The reaction mechanism for the synthesis of cyclic carbonates from carbon dioxide and epoxides catalyzed by zinc pyrrolidine complex has been elucidated by using density functional level of theory. The obtained potential energy surface shows as the recently proposed zinc complex is able to efficiently and selectively catalyze the formation of cycli...

The free energy profiles for the hydrolysis reaction mechanism of two synthesized C,N-cyclometalated benzimidazole chorido-Ir(III) and Ru(II) anticancer complexes, which have shown promising anticancer activity, have been explored theoretically employing density functional theory (DFT). Analogous calculations have been carried out for the complexes...

DFT calculations have been performed to examine both direct and cluster-assisted methane C-H bond activation by Nb+ and Ta+ cations. The commonly accepted dehydrogenation pathways, that is oxidative addition and reductive elimination, have been studied in detail for methane ligated clusters M(CH4)n+ (M=Nb, Ta and n=1-4). For the second H atom trans...

For the synthesis and selection of active platinum-based anticancer drugs that perform better than cisplatin and its analogues, six-coordinate octahedral Pt(IV) complexes appear to be promising candidates as, being kinetically more inert and more resistant to ligand substitution than four-coordinate Pt(II) centers, they are able to minimize unwante...

Environmentally Persistent Free Radicals (EPFRs) are toxic products deriving from the incomplete combustion and are able to generate DNA damage and pulmonary dysfunction. They are formed on particulate matter through interaction with aromatic hydrocarbons, catalyzed by transition metal oxides, and produce reactive oxygen species (ROS) in aquatic me...

This paper illustrates the outcomes of a density functional theory investigation aimed at unraveling mechanistic aspects of the 5′-outer ring deiodination process of thyroxine (T4) assisted by the sterically protected organoselenol compound BpqSeH. BpqSeH, which was previously synthesized and tested for its deiodinase activity, is able to afford th...

Computational modeling methods play a prominent role in the field of homogeneous catalysis given that reaction cycles tend to be multistep complicated processes, where the active catalytic species or intermediates are challenging or impractical to study via experimental approaches. At the same time, as such processes are purely molecular, modeling...