Domino alkylation-cyclization reaction of propargyl bromides with thioureas/thiopyrimidinones: A new facile synthesis of 2-aminothiazoles and 5H-thiazolo[3,2-a]pyrimidin-5-ones

A new synthesis of 2-aminothiazoles and 5H-thiazolo[3,2-a]pyrimidin-5-ones was developed as a domino alkylation-cyclization reaction of propargyl bromides with thioureas and thio¬pyrimidinones, respectively. Domino reactions were performed under microwave irradiation leading to desired compounds in a few minutes and high yield

Recent highlights in the synthesis of highly functionalized pyrimidines

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A Simplified Approach to Estimate EV Charging Demand in Urban Area: An Italian Case Study

The development and the diffusion of the electromobility is crucial for reducing air pollution and increase sustainable transport. In particular, electrification of private mobility has a significantly role in the energy transition within urban areas, since the progressive substitution of conventional passenger cars by electric vehicles (EVs) leads to the decarbonisation of transport sector without direct emissions. However, increasing EV penetration in the market forces an expansion of the existing charging infrastructure with potential negative impacts on the distribution grid. In this context, a simplified approach is proposed to estimate the energy and power demand owing to the recharge of electric passenger cars within the city of Turin in Italy. This novel approach is based on the usage of floating car data (FCD) to identify the travel behaviour and parking habits of a non-EV passenger car in the city. Mobility data were then used to evaluate EVs energy consumption and charging needs considering different charging options (public or domestic) and range anxiety in different scenarios of EV diffusion. Aggregated load profiles and demand were finally evaluated both for the whole and for each zone of the city as possible resource for city planner or distribution system operators (DSO)

Stereoselective protecting group free synthesis of d,l-gulose ethyl glycoside via multicomponent enyne cross metathesis—hetero Diels–Alder reaction

An efficient and stereoselective synthesis of d,l-gulose was described. The key step of the synthetic route is represented by a multicomponent enyne cross metathesis—hetero Diels–Alder reaction which allows the formation of the pyran ring from cheap and commercially available substrates in a single synthetic step. The synthesis of d,l-gulose was accomplished without the use of protecting groups making this approach highly desirable also in terms of atom economy

Presence of Destruxin A and Beauvericin in cereals

A LC-MS/MS method for the detection of destruxin A (DTX A) and beauvericin (BEA) in cereals was developed, validated and applied to commercial products collected in Italian markets in the years 2015-2016. Results showed that BEA contaminated 59 % of the samples even if only 15 of them (34%) showed quantifiable residues (comprised between 0.11 and 7.51 ng/g). The sample of red rice contaminated with the highest BEA level was also contaminated with DTX A (0.28 ng/g). Finally, no significant differences were detected between contaminated samples based on the production year and the agronomic technology used (organic or conventional farming)

Optimizing the relaxivity of MRI probes at high magnetic field strengths with binuclear GdIIIComplexes

The key criteria to optimize the relaxivity of a Gd(III) contrast agent at high fields (defined as the region 65 1.5 T) can be summarized as follows: (i) the occurrence of a rotational correlation time \u3c4R in the range of ca. 0.2\u20130.5 ns; (ii) the rate of water exchange is not critical, but a \u3c4M < 100 ns is preferred; (iii) a relevant contribution from water molecules in the second sphere of hydration. In addition, the use of macrocycle-based systems ensures the formation of thermodynamically and kinetically stable Gd(III) complexes. Binuclear Gd(III) complexes could potentially meet these requirements. Their efficiency depends primarily on the degree of flexibility of the linker connecting the two monomeric units, the absence of local motions and the presence of contribution from the second sphere water molecules. With the aim to maximize relaxivity (per Gd) over a wide range of magnetic field strengths, two binuclear Gd(III) chelates derived from the well-known macrocyclic systems DOTA-monopropionamide and HPDO3A (Gd2L1 and Gd2L2, respectively) were synthesized through a multistep synthesis. Chemical Exchange Saturation Transfer (CEST) experiments carried out on Eu2L2 at different pH showed the occurrence of a CEST effect at acidic pH that disappears at neutral pH, associated with the deprotonation of the hydroxyl groups. Then, a complete 1H and 17O NMR relaxometric study was carried out in order to evaluate the parameters that govern the relaxivity associated with these complexes. The relaxivities of Gd2L1 and Gd2L2 (20 MHz, 298 K) are 8.7 and 9.5 mM 121 s 121, respectively, +77% and +106% higher than the relaxivity values of the corresponding mononuclear GdDOTAMAP-En and GdHPDO3A complexes. A significant contribution of second sphere water molecules was accounted for the strong relaxivity enhancement of Gd2L2. MR phantom images of the dinuclear complexes compared to GdHPDO3A, recorded at 7 T, confirmed the superiority of Gd2L2. Finally, ab initio (DFT) calculations were performed to obtain information about the solution structure of the dinuclear complexes

One-pot multicomponent synthesis of 2,3-dihydropyrans: new access to furanose–pyranose 1,3-C–C-linked-disaccharides

An efficient synthesis of 2,3-dihydropyrans starting from different terminal alkynes was developed. The 2,3-dihydropyrans were obtained in a few minutes through a microwave-assisted multicomponent enyne cross-metathesis/hetero-Diels–Alder reaction. Starting from C-ethynyl-ribofuranose, a new multicomponent approach to furanose–pyranose 1,3-C–C-linked disaccharides was also developed

Identification of novel 2-benzoxazolinone derivatives with specific inhibitory activity against the HIV-1 nucleocapsid protein

In this report, we present a new benzoxazole derivative endowed with inhibitory activity against the HIV-1 nucleocapsid protein (NC). NC is a 55-residue basic protein with nucleic acid chaperone properties, which has emerged as a novel and potential pharmacological target against HIV-1. In the pursuit of novel NC-inhibitor chemotypes, we performed virtual screening and in vitro biological evaluation of a large library of chemical entities. We found that compounds sharing a benzoxazolinone moiety displayed putative inhibitory properties, which we further investigated by considering a series of chemical analogues. This approach provided valuable information on the structure-activity relationships of these compounds and, in the process, demonstrated that their anti-NC activity could be finely tuned by the addition of specific substituents to the initial benzoxazolinone scaffold. This study represents the starting point for the possible development of a new class of antiretroviral agents targeting the HIV-1 NC protein

Estimating charging demand by modelling EV drivers' parking patterns and habits

The diffusion of battery electric vehicles (BEVs) requires a proper charging infrastructure to supply users the chance to charge their vehicles according to energy, time, and space needs. Thus, city planners and stakeholders need decision support tools to estimate the impacts of potential charging activities and compare alternative scenarios. The paper proposes a modelling approach to represent parking activities in urban areas and obtain key indicators of the electric energy required. The agent-based model reproduces the dynamics of user parking and assesses the impacts on the electricity grid during the day. Since the focus is on parking activities, no detailed data on vehicle trips are required to apply the standard demand modelling approach, which would require Origin-Destination matrices to simulate traffic flows on the road network. Preliminary results concerning the city of Turin are presented for simulated scenarios to identify zones where charging demand can be critical and peak events in electric power over the day. The model is designed to be scalable for all European cities because, as the case study shows, it uses available data. The results obtained can be used for the design of charging infrastructure (power and type) by zones