The new organocatalyst amine-iodine-iodide complex (DBUHI3) was prepared and used as a catalyst for the synthesis of 2,4,5-trisubstituted imidazoles in moderate to good yields from inexpensive, commercially available and eco-friendly ammonium acetate as a nitrogen source, 1,2-diketones and substituted aromatic aldehydes. The direct one-step multicomponent efficient synthesis was achieved with remarkable green advantages offered by this protocol such as short reaction time, the broad scope of a substrate, and simple experimental procedure.

The investigation of 1,2,4-triazole-chalcone has sparked immense interest due to their promising biological activities. These compounds, labeled 10C-10S, were synthesized and characterized by Jinjing et al., specifically focusing on their potential applications in biological settings, particularly their antiproliferative properties. Strategic exploration by computational chemistry techniques such as DFT calculations, molecular docking, and molecular dynamics with empirical findings proved pivotal in unraveling the multifaceted properties of these organic molecules. Additionally, molecular docking studies were conducted to elucidate the antiproliferative effects and analyze the potential binding modes of the compounds with specific amino acid residues in proteins. Rigorous comparisons between theoretical and experimental results yielded comprehensive insights into the properties of these compounds. We chose two molecules, C (the most active) and E (the least active), which have affinities of -7.689 and -7.526 kcal/mol, respectively, to test how stable they are with the EGFR receptor (PDB entry code: 6Z4B). Molecular dynamics simulations over 100 ns revealed more stable energies, with ΔG_Bind = -25.135 Kcal/mol and ΔG_Bind_vdW = -30.644 Kcal/mol.

The current work involves the synthesis of amalgamated heterocyclic scaffolds embracing pyrazolone and triazole nuclei. The suggested methodology leads to streaming in the targeted synthesis in a multicomponent reaction manner resulting in 91% yield of the structural motifs. This strategy makes use of the click reaction mechanism of copper-catalyzed azide-alkyne (CuAAC) cycloaddition. The structures of all the synthesized compounds were ascertained considering spectro-analytical data from 1H NMR, ¹³C NMR, and FTIR and Mass studies. Subsequently, molecular docking studies were performed taking into account the P. gingivalis as the heme binding targeted protein.

The mechanism and regioselectivity of 1,3-dipolar reaction of 2-azido-N-(4-diazenylphenyl) acetamide and an alkyne have been studied in gas phase and in DMSO using the B3LYP-GD3 functional and 6-31G(d,p) basis set. The reaction followed a one-step mechanism with asynchronous TSs. The calculated global reactivity indices calculated revealed, among other things, the nucleophile character of the 2-azido-N-(4-diazenylphenyl)acetamide and the electrophile character of the alkyne (4-bromo-2-chloro-1-ethynylbenzene), in addition to an electron transfer from the 4-bromo-2-chloro-1-ethynylbenzene towards the 2-azido-N-(4-diazenylphenyl) acetamide. The calculated local reactivity indices predicted the formation of the 1,4-triazole, with the most nucleophilic nitrogen and the most electrophilic carbon favoring its formation. However, analysis of the activation energies and thermochemistry parameters showed that the 1,5 triazole is energetically favorable and more stable under thermodynamic control. Bond order analysis coupled with bond formation evolution and the solvent effect was further investigated to support and highlight the asynchronicity in bond formation and the regioselectivity of the reaction, respectively.

The synthesis of 4-aryl-NH-1,2,3-triazoles in good to excellent isolated yields (75-95%) has been achieved via a [3+2] cycloaddition of aromatic nitroolefins and sodium azide catalyzed by recyclable heterogeneous sulfated tin oxide (STO, 10 mol%) in toluene at 60 0C. Aliphatic nitrooefines proved to be unsuccessful partners in the present methodology.

Triazolo[3,4-b]thiadiazoles are a class of heterocyclic compounds, which have attracted great interest in medicinal chemistry owing to their wide range of pharmacological activities. A number of triazoles fused to thiadiazoles are incorporated into a wide variety of therapeutically important compounds possessing a broad spectrum of biological activities. Considering such a significant pharmacological potential, as well as wide synthetic possibilities triazolo-thiadiazoles have received considerable attention from scientific community and are extensively used for construction of prospective drug-likes molecules. In this review, we summarized the literature data about the main synthetic approaches for obtaining condensed heterocyclic compounds based on triazolo[3,4-b][1,3,4]thiadiazole scaffold as promising objects for modern bioorganic and medicinal chemistry.

In the present work, a new protocol was developed for the synthesis of 2,4,5-triaryl imidazoles via three component condensation of aryl aldehyde, benzil and ammonium acetate in the presence of 1-butyl-3-methyl-imidazolium hexafluoro phosphate ([BMIM][PF6]) as a catalyst under reflux in ethanol. The present protocol has many beneficial advantages such as excellent yields, easy workup procedure, green catalyst and purification of the targeted molecules without the use of column chromatography which increases the green chemistry value of the present work.

3-aryl-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazines were obtained with good yields (81-95%) via the heterocyclization reaction of 1-phenyl-2-((5-aryl-1,3,4-oxadiazole-2-yl)thio)ethane-1-ones in acetic acid. The physicochemical characteristics of the synthesized compounds were established, the structures were confirmed by the data of IR, ¹H and ¹³C NMR spectra, as well as the results of X-ray diffraction analysis. The cytotoxic, antibacterial and antifungal properties of these compounds were evaluated. In vitro screening results showed that compounds 8, 9 and 12 significantly inhibit (54-65%) the growth of HeLa, HBL-100 and CCRF-CEM cancer cell lines. It was found that the cytotoxicity of the synthesized compounds increases in the series of oxadiazoltiones (1-4) - S-derivatives (5-8) - triazolothiadiazines (9-12). Compounds 5-16 do not exhibit antimicrobial properties.

Over time, the number of smart grids installed worldwide is gradually increasing. However, the major portion of the required electricity is still being produced by traditional large-scale and centralized power systems. The main requirement, then, is to study and develop mathematical methods that attend the integration between the two systems previously announced. In this paper, a novel model that addresses this issue is presented. The model minimizes the total operating cost of the large-scale system considering the participation of the smart grid as a dynamic entity, entailing a close relationship between both systems. This approach distinguishes the novel proposal from others that solve similar situations by taking into account the two systems in isolation. Besides, the models that represent the most common organizational structures of the smart grids are also presented in this paper. They are needed to develop the integrated model. Many similar problems in the literature are solved by implementing decomposition techniques, which might obtain a local optimum different from the global one. By contrast, problems with this proposal are solved by using mixed-integer linear programming models that ensure the reaching of a global optimum. The real test case is the integrated Argentine large-scale system and the Armstrong smart grid. Results indicate that the novel model can reach solutions that are 5% lower in comparison with the traditional techniques of considering in isolation. Efficient CPU times enable the possibility of promptly obtaining solutions if there is any change in the parameters. In addition, other benefits, apart from the economical reductions, are also achieved. Operating information closer to the reality of both systems is obtained because it considers the effects of the smart grid in large-scale system solving.

In the present work, we presented an efficient synthesis and anticancer activity evaluation of some new 3-R-6-(5-arylfuran-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazoles. We have shown that the proposed synthetic protocols provided the possibility to design triazolothiadiazoles diversity with a considerable chemical novelty. The structures of target substances were confirmed by using 1H NMR spectroscopy, mass spectrometry and elemental analysis. The synthesized compounds were selected by the National Cancer Institute Developmental Therapeutic Program for the in vitro cell line screening. Among all the substances tested, three compounds exhibited significant cytotoxic activity.