A series of 3-benzoyl imidazo[1,2-a]pyrimidines, obtained from N-heteroarylformamidines in good yields, was tested in silico and in vitro for binding and inhibition of seven Candida species (Candida albicans (ATCC 10231), Candida dubliniensis (CD36), Candida glabrata (CBS138), Candida guilliermondii (ATCC 6260), Candida kefyr, Candida krusei (ATCC 6358) and Candida tropicalis (MYA-3404)). To predict binding mode and energy, each compound was docked in the active site of the lanosterol 14α-demethylase enzyme (CYP51), essential for fungal growth of Candida species. Antimycotic activity was evaluated as the 50% minimum inhibitory concentration (MIC50) for the test compounds and two reference drugs, ketoconazole and fluconazole. All test compounds had a better binding energy (range: −6.11 to −9.43 kcal/mol) than that found for the reference drugs (range: 48.93 to −6.16 kcal/mol). In general, the test compounds showed greater inhibitory activity of yeast growth than the reference drugs. Compounds 4j and 4f were the most active, indicating an important role in biological activity for the benzene ring with electron-withdrawing substituents. These compounds show the best MIC50 against C. guilliermondii and C. glabrata, respectively. The current findings suggest that the 3-benzoyl imidazo[1,2-a]pyrimidine derivatives, herein synthesized by an accessible methodology, are potential antifungal drugs.

To aid the possible prevention of multidrug resistance in tumors and cause lower toxicity, a set of sixteen novel dihydropyridine carboxylic acids derivatives 3a–p were produced; thus, the activation of various ynones with triflic anhydride was performed, involving a nucleophilic addition of several bis(trimethylsilyl) ketene acetals, achieving good yields requiring easy workup. The target molecules were unequivocally characterized by common spectroscopic methods. In addition, two of the tested compounds (3a, and 3b) were selected to perform in silico studies due to the highest cytotoxic activity towards the HCT-15 cell line (7.94 ± 1.6 μM and 9.24 ± 0.9 μM, respectively). Employing theoretical calculations with density functional theory (DFT) using the B3LYP/6-311++G(d,p) showed that the molecular parameters correlate adequately with the experimental results. In contrast, predictions employing Osiris Property Explorer showed that compounds 3a and 3b present physicochemical characteristics that would likely make it an orally active drug. Moreover, the performance of Docking studies with proteins related to the apoptosis pathway allowed a proposal of which compounds could interact with PARP-1 protein. Pondering the obtained results (synthesis, in silico, and cytotoxic activity) of the target compounds, they can be judged as suitable antineoplastic agent candidates.

In the last few years, significant advances have been achieved in the development of organic semiconductors for use in optoelectronic devices. This work reports the doping and deposition of semiconducting organic thin films based on manganese (III) phthalocyanine chloride (MnPcCl). In order to enhance the semiconducting properties of the MnPcCl films, different types of pyridine-based chalcones were used as dopants, and their influence on the optical and electric properties of the films was analyzed. The morphology and structure of the films were studied using IR spectroscopy and scanning electron microscopy (SEM). Optical properties of MnPcCl–chalcone films were investigated via UV–Vis spectroscopy, and the absorption spectra showed the Q band located between 630 and 800 nm, as well as a band related to charge transfer (CT) in the region between 465 and 570 nm and the B band in the region between 280 and 460 nm. Additionally, the absorption coefficient measurements indicated that the films had an indirect transition with two energy gaps: the optical bandgap of around 1.40 eV and the fundamental gap of around 2.35 eV. The electrical behavior is strongly affected by the type of chalcone employed; for this reason, electrical conductivity at room temperature may vary from 1.55 × 10⁻⁵ to 3.02 × 10¹ S·cm⁻¹ at different voltages (0.1, 0.5, and 1.0 V). Additionally, the effect of temperature on conductivity was also measured; electrical conductivity increases by two orders of magnitude with increasing temperature from 25 to 100 °C. The doping effect of chalcone favors electronic transport, most likely due to its substituents and structure with delocalized π-electrons, the formation of conduction channels caused by anisotropy, and the bulk heterojunction induced by the dopant. In terms of optical and electrical properties, the results suggest that the best properties are obtained with chalcones that have the methoxy group as a substituent. However, all MnPcCl–chalcone films are candidates for use in optoelectronic devices.

Synthesis of chiral β ^2,2,3 -amino acids. Either Lewis acid or Lewis base promote the reaction, surprisingly, each activation afford different enantiomer.

It is known that one factor that affects the operation of optoelectronic devices is the effective protection of the semiconductor materials against environmental conditions. The permeation of atmospheric oxygen and water molecules into the device structure induces degradation of the electrodes and the semiconductor. As a result, in this communication we report the fabrication of semiconductor membranes consisting of Magnesium Phthalocyanine-allene (MgPc-allene) particles dispersed in Nylon 11 films. These membranes combine polymer properties with organic semiconductors properties and also provide a barrier effect for the atmospheric gas molecules. They were prepared by high vacuum evaporation and followed by thermal relaxation technique. For the characterization of the obtained membranes, Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and energy dispersive spectroscopy (EDS) were used to determine the chemical and microstructural properties. UV-ViS, null ellipsometry, and visible photoluminescence (PL) at room temperature were used to characterize the optoelectronic properties. These results were compared with those obtained for the organic semiconductors: MgPc-allene thin films. Additionally, semiconductor membranes devices have been prepared, and a study of the device electronic transport properties was conducted by measuring electrical current density-voltage (J-V) characteristics by four point probes with different wavelengths. The resistance properties against different environmental molecules are enhanced, maintaining their semiconductor functionality that makes them candidates for optoelectronic applications.