Abstract: Annual increases in power use need improved energy management. Several universities and research organizations have focused on pursuing energy efficiency and renewable energy to satisfy this stipulation. This study provides a thorough and organized systematic review of over 2000 operational research studies conducted between 2019 and 2023. In summary, this study explores potential innovations to enhance existing literature utilizing mathematical tools in energy management. Our systematic literature review indicates that geometric planning is a novel mathematical technique in energy management. Based on the specific problems, this paper discusses geometric planning and proposes its integration with other mathematical techniques.

Abstract: This study employs Molecular Electron Density Theory (MEDT) to explore the [3+2] cycloaddition mechanisms involving 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene (2-R) and nitrile oxide (3-R). Density Functional Theory (DFT) calculations using the B3LYP/6-311(d,p) method were performed to determine reactivity indices, activation energies, and reaction energies. The conceptual DFT analysis indicates that 1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene 2-R acts as a nucleophile, while nitrile oxide 3-R functions as an electrophile. The reaction exhibits notable chemoselectivity and regioselectivity, supported by activation energies that align with experimental data. BET analysis suggests a one-step mechanism with asynchronous bond formation. Additionally, molecular docking studies of the reaction products against HIV-1 and COVID-19 reveal that the presence of oxygen and nitrogen atoms enhances the interaction energy with proteins, indicating potential therapeutic benefits.

Abstract: Using a regioselectivity descriptor known as Fukui indices, this theoretical study examines the reactivity of cycloaddition processes of benzamide (PhCONH₂) and chlorocarbonylsulfenyl chloride (ClCOSCl) at the level of base 6-311 G (d. p) by use of the DFT approach. Therefore, the attack of the sulfur atom on nitrogen and carbon on oxygen is kinetically more preferred than the assault of the sulfur atom on oxygen and carbon on nitrogen, as we have observed from our study. The electrophilic Δω difference between chlorocarbonylsulfenyl chloride and benzamide is 1.3726 eV. This indicates that the reaction under investigation has a polar nature (Δω > 1). on oxygen and carbon on nitrogen, as we have observed from our study. We have also studied the stereoselectivity and feasibility of these reactions from a thermodynamic and orbital point of view. The transition states of this reaction have been determined.

Abstract: Oxadiazoles, a class of nitrogen-containing heterocycles, exhibit diverse applications in pharmaceuticals, industry, and other fields. This study employs Density Functional Theory (DFT) to investigate the structural, electronic, and spectroscopic properties of four oxadiazole isomers. The B3LYP functional and the 6-311G(d,p) basis set were used for calculations. Frontier orbital energies, energy gap, chemical reactivity descriptors, dipole moment, and thermodynamic properties were computed. Additionally, IR and UV spectra were analyzed. The results indicate significant variations in electronic and thermodynamic properties among the isomers. Isomer 4 demonstrated the highest stability and electrophilicity. The calculated IR and UV spectra were compared with available experimental and theoretical data. The study provides valuable insights into the structural and reactivity trends within the oxadiazole family, contributing to a deeper understanding of their potential applications.

Abstract: A series of new compounds, Substituted 2-((2H-benzo[d][1,2,3]triazol-2-yl)thio)-N'-(2-oxoindolin-3-ylidene)acetohydrazide (3a-3g), 2-((2H-benzo[d][1,2,3]triazol-2-yl)thio)-N-(2,4'-dioxospiro[indoline-3,2'-thiazolidin]-3'yl)acetamide (4a-4g), and 2'-(((2H-benzo[d][1,2,3]triazol-2-yl)thio)methyl)spiro[indoline-3,5'-thiazolo[4,3-b][1,3,4]oxadiazol]-2-one (5a-5g), were synthesized and checked for their anti-inflammatory, analgesic, and antibacterial activities. Compound 5d proved to be the most potent anti-inflammatory and antibacterial agent. The analgesic activity, however, was maximum in compound 5e. The structural integrity of the synthesized compounds was ascertained using elemental analysis, infrared spectroscopy (IR), and proton nuclear magnetic resonance spectroscopy (¹H NMR).

Abstract: A series of 6-(Aryl)-4-[4-(2,4-dichlorophenylmethoxy)-3-methoxyphenyl]-2,3,4,5-tetrahydro-indazol-3-one derivatives (3a-3i) have been synthesized by refluxing of previously synthesized Ethyl-4-(aryl)-6-[4-(2,4-Dichlorophenylmethoxy)-3-methoxyphenyl]-2-oxo-cyclohex-3-eneoates (2a-2i) with hydrazine hydrate in methanol for 7-8 hours in presence of catalytic amount of glacial acetic acid. The analytical and physical data of all the synthesized compounds (2a-2i) and (3a-3i) were observed and reported. The structures of each newly synthesized Indazole derivative have been characterized by various methods like Elemental analysis, Infrared spectroscopy, ¹H-NMR and 13CMR spectroscopy and Mass spectroscopy. Furthermore, each compound was screened for its in-vitro antibacterial activity towards Gram-positive and Gram-negative bacterial strains and antifungal towards fungi Aspergillus niger (A. niger) and Candida albicans (C. albicans) with the concentration of 40 μg/ml and data was collected.

Supplementary data PDF (4600 K)

Abstract: In this charge we designated a Hilbert-Johnson process by coupling of heterocyclic N-silylated with benzyl chloride at 100°C using the calcined red algae (CRA) doped with ammonium sulfate (AS), AS@CRA as a heterogeneous catalyst. The resulting examination systems, which included atomic absorption, BET methodology and X-ray diffraction (XRD), scanning electron microscopy (SEM/EDX), and Fourier transform infrared spectroscopy (FT-IR), were employed to describe these catalysts. The effect of catalyst and alkylated agent were extensively studied. This catalyst can also be recycled several times in this condensation, and lastly, we suggested a probable answer mechanism for this process. Moreover, our molecular docking investigation revealed the anti-tuberculosis potential of the synthesized compounds. Notably, the drug isoniazid exhibited higher binding energies compared to the products 2a, 2b, and 2c. Additionally, the ADME study suggests that highly efficacious synthetic compounds may possess anti-tuberculosis properties.

Abstract: A preparatively convenient method is proposed for the synthesis of new 1-oxo-3,4-dihydro-1H-pyrrolo[2,1-с][1,4]oxazine-8- 4a-e and 4-oxo-4H-pyrrolo[2,1-c][1,4]benzoxazine-3-carboxylic acids 5a-f that is based on the interaction of methyl (2-oxomorpholin-3-ylidene)ethanoates 1a-e and methyl (2-oxo-2H-1,4-benzoxazine-3(4H)-ylidene)ethanoates 2a-f with 2-bromo-1,1-diethoxyethane. Obtained acids were transformed into the corresponding tert-butyl carbamates 6a-e, 7a-f and N-alkyl(aryl)carboxamides 11a-i, 12a-d. By treating tert-butyl carbamates 6a-e, 7a-f with hydrogen chloride, 8-amino-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-1-ones 8a-e and 3-amino-4H-pyrrolo[2,1-c][1,4]benzoxazin-4-ones 9a-f were obtained. By acylation of amines 8a-e, 9a-f with acetic anhydride, benzoyl chloride, methanesulfonyl chloride, and p-toluenesulfonyl chloride, corresponding N-acetamides 13a,b, 14, N-benzamides 15, 16, N-methanesulfonamides 17, 18, and N-p-toluenesulfonamides 19, 20 were synthesized. In total, 30 new derivatives of 1-oxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazinones and 27 new 4-oxo-4H-pyrrolo[2,1-c][1,4]benzoxazinones were obtained.

Supplementary data PDF (4600 K)

Abstract: Diabetes mellitus is a serious health disease that affects people all over the world. The number of persons identified with diabetes mellitus rises each year. α -Glucosidase is a digestive enzyme used to control diabetes mellitus. The searching for new potent α-glucosidase inhibitors capable of delaying carbohydrate digestion in the human body is an important strategy towards control of diabetes mellitus. In this work, a series of quinoline-based Schiff base derivatives already identified as α-glucosidase inhibitory activity was studied by using 2D/3D-QSAR approach. The best HQSAR/A-B-C-H-Ch-DA and CoMSIA/SEDA models were constructed using thirteen molecules in the training set, resulting in favorable values of Q2 (0.834 and 0.607), and high values of R2 (0.985 and 0.912), respectively. The generated HQSAR/A-B-C-H-Ch-DA and CoMSIA/SEDA contour plots were precious for designing and enhancing the α-glucosidase inhibitory activity of quinoline-based Schiff base molecules. Considering these results, two novel α-glucosidase compounds were designed to possess significant activity. The newly suggested molecules showed good outcomes in the preliminary in silico ADME/Tox evaluations. Molecular docking results revealed that the new designed inhibitors have a good stability in the active pocket of the studied receptor compared to voglibose, clinically used as an α-glucosidase inhibitor. MD simulation and MM-GBSA results confirmed the molecular docking outcomes. Finally, DFT analysis was useful in determining the most electrophilic and nucleophilic centers of the two designed α-glucosidase inhibitors.

Abstract: A number of 3-aryl-5,6-dihydroimidazo[2,1-b][1,3]thiazoles were synthesized by cyclocondensation of imidazolidine-2-thione with phenacyl bromides, and their antimicrobial and antioxidant activity was evaluated. Bioscreening confirmed the moderate antibacterial activity against the reference strains of bacteria Staphylococcus aureus, Escherichia coli and Proteus vulgaris and excellent antifungal activity against Candida albicans. It was found that 3-(4-chlorophenyl)-5,6-dihydroimidazo[2,1-b]thiazole 4h (MIC = 15.625 μg/ml) has twice the antifungal effect compared to the control drug Furacilin. The study of the antioxidant activity of the synthesized compounds proved their ability to inhibit 60–97% of DPPH radicals. The best antiradical effect was found for 4-(5,6-dihydroimidazo[2,1-b]thiazol-3-yl)phenol 4e (I = 97%). A probable mechanism of its action was proposed involving the formation of a radical cation by the SET process. For the most active antioxidants 4e-g, reactivity and electrostatic surface potential were evaluated using the DFT method, and molecular docking was studied on the human peroxiredoxin 5 protein model.

Abstract: By the reaction of substituted benzaldehydes and indol-3-carbaldehydes (2E)-2-cyano-N-[5-(R-benzyl)-1,3-thiazol-2-yl]-3-(R1-phenyl)prop-2-enamides 3-(1-R¹-1H-indol-3-yl)-2-cyano-N-(5-(R-benzyl)-1,3-thiazol-2-yl)prop-2-enamides were synthesised. The antitumor activity of prepared compounds were investigated. 3-(1-Benzyl-¹H-indol-3-yl)-2-cyano-N-(5-(2-chlorobenzyl)-1,3-thiazol-2-yl)prop-2-enamide (7b) has been identified as hit compound with values of MG-MID GI50 = 3.903 µM, TGI = 29.10 µM, LC50 = 57.54 µM.

Abstract: PEG-400 has been found to be an efficient recyclable catalyst/solvent system for C3- and O-alkylation of 4-hydroxycoumarin with various electronically and structurally divergent alcohols with moderate to good yield of products. For the C3-alkylation using styrenes required Zn(OAc)2.2H2O (5 mol%) in PEG-400 at 70 °C. For the O-alkylation of 4-hydroxycoumarin with acetates required PEG-400 at 60 °C. This process offered a gentle and uncomplicated way to obtain multi-substituted pyranocoumarins, as well. This protocol's benefits include its wide use, moderate environment, low cost, reusable catalyst (PEG-400), and ease of usage due to the only byproducts being acetic acid and water, respectively.

Supplementary data PDF (4600 K)

Abstract: Pyrazoles are highly versatile and find applications in various industries including chemicals, pharmaceuticals, polymers, medications, and agriculture. Pyrazoles and their analogues exhibit a range of biological activities, including anti-inflammatory, anti-tuberculosis, antibacterial, antifungal, anti-cancer, and anti-diabetic effects. In this context, this investigation focuses on the synthesis of pyrazoles containing heterocyclic components using Amberlite resin in reactions with ultrasonic irradiation. Synthesized pyrazoles containing heterocyclic components are intermediates of the apixaban API. Some pyrazole derivatives are key impurities of the apixaban API, which is synthesized by a multistep chemical conversion and has been reported previously. The use of the heterogeneous Amberlyst resin, which acts as a reusable catalyst and is gentle on reactions, allows for a more sustainable solution that reduces costs, accelerates reactions, and shortens reaction times. The procedures for using Amberlyst resin under ultrasonic irradiation to synthesize pyrazole derivatives are cost-effective, energy-efficient, and environmentally friendly for chemical synthesis and material preparation. They also simplify workups and produce quality and yields comparable to or better than existing methods.

Abstract: Nitrones are an interesting group of organic compounds due to their spin-trapping properties. These chemical compounds are also useful building blocks via cycloaddition reactions. In this work, a comprehensive study about correlation of selected parameters come from quantum chemical and experimental studies, namely ¹H chemical shifts, IR absorption bands and UV-Vis maximum absorptions as well as reactivity descriptors such as global electrophilicity and nucleophilicity with substituent constants of Hammett, Taft, Brown and Okamoto's as well as Exner for para substituent analogues of (Z)-C-phenyl-N-methylnitrones have been study. Based on presented results it should be noted that tested models of substituent constants correlate in a satisfactory way with computational data. The opposite conclusion is observed for spectral data derived from analysis performed for synthesized nitrones. The obtained results constitute a useful element for future research on reaction mechanisms involving the tested nitrones.

Abstract: Fourteen novel 4-(5-amino-4-cyano-1,3-oxazol-2-yl)benzenesulfonamides have been designed, synthesized, and characterized by spectroscopy and spectrometry methods. They have also been investigated on the NCI-60 cancer cell lines. The most activity compounds, 2, 3, and 9, in concentration 10 µM demonstrated mean GI50 values of 77, 70, and 68%, respectively, against the tumor cells. The best activity compound 2 showed the following GI50 values: non-small cell lung cancer (HOP-92) - 4.56 µM, breast cancer (MDA-MB-468) - 21.0 µM, melanoma (SK-MEL-5) - 30.3 µM. Besides, this compound indicates low toxicity with TGI and LC50 values >100 µM against all cancer cell lines. The COMPARE analysis (NCI) of compound 2 showed a very high correlation (r=0.91) with Tamoxifen as a selective estrogen receptors modulator. Molecular docking studies of ligand 2 demonstrated the complexation with estrogen receptors as a possible antitumor mechanism. The ADMET analysis of compound 2 indicates an optimistic prediction as an antitumor agent.

Supplementary data PDF (4600 K)

Abstract: 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.

Supplementary data PDF (4600 K)

Abstract: 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.

Abstract: Artemisia herba-alba is a perennial herbaceous plant belonging to the Asteraceae family. It is used in folk medicine to treat many nervous and digestive disorders, as well as diabetes. It possesses antioxidant, antifungal and anti-inflammatory properties. The chemical composition of the organic extracts obtained from the leaves of the Syrian Artemisia herba-alba plant was analysed using a Soxhlet extraction device and three solvents with varying degrees of polarity (petroleum ether, chloroform and ethyl acetate). The chemical constituents of the three extracts were determined using GC/MS technology. In the petroleum ether extract (Ah1), 38 compounds were identified, while the chloroform extract (Ah2) contained 39 compounds, and the ethyl acetate extract (Ah3) contained 45 compounds. The most significant compounds in the Ah1 extract were longiverbenone (23.9%), heneicosane (18.2%), 3,3,6-trimethyl-1,5-heptadien-4-one (16.5%), caryophyllene oxide (5.8%), and octacosane (4.6%). In the Ah2 extract, the main constituents were dioctyl hexanedioate (13.2%), (Z,Z) 9,12-octadecadienoyl chloride (7.3%), and (-)-spathulenol (7.1%). The primary compounds in the Ah3 extract were pentanoic acid (9.5%), geranyl isovalerate (9.3%), 2-butyl-1-octanol (7.5%), and 1-heptadecene (6.4%).

Abstract: While the number of AIDS-related deaths continues to rise, efforts have been made to transform the disease into a manageable chronic condition. HIV protease inhibitors have become central to combination therapy. As a result, these inhibitors have become a major focus of anti-HIV drug development. This research takes a data-driven approach to drug development through the use of quantitative structure-activity relationship (QSAR) analysis. A dataset of 450 anti-HIV drugs was used to construct and validate models. Using extensive validation methods and various machine learning algorithms, the results clearly showed that the "ET" regression outperformed the other models (“XGB”, “LGBM”, “DT”, “RF”, “GB”, “Bag”, and “HGB”) in terms of goodness of fit, predictivity, generalizability, and model robustness. Promising compounds were subjected to molecular docking and molecular dynamics simulation, resulting in drugs with favourable pharmacokinetic and pharmacodynamic properties that consistently interact with the therapeutic target.

Abstract: This short communication reports about new 5-amino-4-(1H-tetrazol-5-yl)-1,3-oxazoles which were synthesized by [3+2] cycloaddition of 2-R-5-amino-1,3-oxazole-4-carbonitriles and trimethylsilyl azide with dibutyltin oxide present. The reaction conditions provided high yields of the products, and were tolerant to some active functional fragments in the oxazole substituents (amino, amido, and hydroxy group). In the case of 2-((4-cyano-2-phenyloxazol-5-yl)amino)-N-methylacetamide the by-product (N-((1-(2-(methylamino)-2-oxoethyl)-1H-tetrazol-5-yl)(1H-tetrazol-5-yl)methyl)-benzamide) was formed together with the expected tetrazolyloxazole.