Novel pyrazole and imidazolone compounds: synthesis, X-ray crystal structure with theoretical investigation of new pyrazole and imidazolone compounds anticipated insecticide's activities against targeting Plodia interpunctella and nilaparvata lugens.

In this study, we synthesized (2-propoxyphenyl)(3-(p-tolyl)oxiran-2-yl)methanone through oxidizing the double bond of the respective chalcone via the Weitz-Scheffer epoxidation reaction. Additionally, the chalcone with an oxirane ring served as a fundamental building block for the synthesis of various pyrazole and imidazole derivatives, employing diverse nitrogen nucleophiles. All synthesized compounds were confirmed via analytical and spectroscopic analysis, such as FT-IR, 1H NMR, 13C NMR, and mass spectroscopy. Furthermore, all these nitrogen heterocycles were optimized via the DFT/B3LYP/6-31G(d,p) basis set and their physical descriptors were identified. Compound 11 was further confirmed using single-crystal X-ray diffraction with Hirshfeld analysis, and the results were correlated with the optimized structure by comparing their bond length and bond angle, which provided excellent correlation. Additionally, the insecticidal activities of the newly synthesized compounds were tested against P. interpunctella and Nilaparvata lugens. The heterocyclic compounds exhibited remarkable activity compared to the standard reference thiamethoxam. These findings were further confirmed through docking simulation with different proteins, namely PDBID 3aqy and 3wyw. The compounds interacted effectively within the protein pockets, displaying a higher binding energy with amino acids.

Covalently linked thieno[2,3-b]thiophene-fullerene dimers: synthesis and physical characterization.

Thienothiophene (TT) has received great attention in the fields of electronics and optoelectronics. Here we report a synthesis and characterization of fullerene-donor-fullerene triads linked to thieno[2,3-b]thiophene as a donor. The photophysical and electrochemical properties of the new dumbbells were investigated using UV-vis spectroscopy, fluorescence spectroscopy, cyclic voltammetry, and square wave voltammetry. The results showed that both compounds have higher LUMO energy levels than PC61BM, indicating that they can be used in photovoltaic applications. Furthermore, the powder was structurally and morphologically characterized via X-ray diffraction (XRD) and scanning electron microscopy (SEM). The SEM revealed the morphological characterization of the two derivatives as globular and urchin-like supramolecular assemblies.

Synthesis, reactions and application of chalcones: a systematic review.

Chalcones are a group of naturally occurring compounds that have biological effects that include anti-inflammatory, anti-cancer, and antibacterial properties. Current chalcone research, including their synthesis, structure-activity relationships, and biological activities, is summarized herein. Along with their toxicity and safety profiles, the prospective usage of chalcones in medicinal research and development is discussed. This review emphasizes the need for additional research in order to fully examine the therapeutic potential of chalcones as therapeutic agents for the treatment of a variety of disorders.

Antioxidant activity of novel nitrogen scaffold with docking investigation and correlation of DFT stimulation.

Heterocyclic scaffolds are frequently employed in drug development to treat a variety of conditions, including cancers. These substances have the ability to engage covalently or non-covalently with particular residues in the target proteins, inhibiting them. In this study, the formation of N-, S-, and O-containing heterocycles by the interaction of chalcone with nitrogen-containing nucleophiles such as hydrazine, hydroxyl amine, guanidine, urea, and aminothiourea was explored. FT-IR, UV-visible, NMR, and mass spectrometric studies were used to confirm the heterocyclic compounds that were produced. These substances were tested for their antioxidant activity by their capacity to scavenge the artificial radicals 2,2-diphenyl-1-picrylhydrazyl (DPPH). The strongest antioxidant activity was demonstrated by compound 3 (IC50 = 93.4 µM), whereas compound 8 (IC50 = 448.70 µM) had the lowest activity when compared to vitamin C (IC50 141.9 µM). Also, the experimental findings and the docking estimation of these heterocyclic compounds with PDBID:3RP8 were in agreement. Additionally, the compounds' global reactivity characteristics, such as HOMO-LUMO gaps, electronic hardness, chemical potential, electrophilicity index, and Mulliken charges, were identified using DFT/B3LYP/6-31G(d,p) basis sets. The two chemicals that displayed the best antioxidant activity also had their molecular electrostatic potential (MEP) ascertained using DFT simulations.

Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds.

In this investigation, pressure microwave irradiation was used to clarify the activity of 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (3) towards several active methylene derivatives utilized the pressurized microwave irradiation as green energy resource . Chalcone 3 was allowed to react with ethyl cyanoacetate, acetylacetone, and thioglycolic acid; respectively, at 70 °C with pressure under microwave reaction condition to afford the corresponding 2-hydroxyphenylcyanopyridone, 2-hydroxyphenyl acetylcyclohexanone, and thieno[2,3-c]chromen-4-one derivatives respectively. Moreover, the reaction of chalcone 3 with hydrogen peroxide with stirring affords the corresponding chromen-4-one derivative. All the synthesized compounds were confirmed through spectral tools such as FT-IR, 1HNMR, 13CNMR, and mass spectrum. Furthermore, the synthesized heterocycles were exhibited excellent antioxidant activity and comparable with vitamin C, where the presence of the OH group increases the scavenger radical inhibition. Furthermore, the biological activity of compound 12 was demonstrated through molecular docking stimulation using two proteins, PDBID: 1DH2 and PDBID: 3RP8, which showed that compound 12 possesses greater binding energy and a shorter bond length comparable with ascorbic acid. Also, the compounds were optimized through DFT/B3LYP/6-31G (d,p) basis set and identification of their physical descriptors, whereas the compound 12 was confirmed through X-Ray single structure with Hirsh field analysis of the compound to know the hydrogen electrostatic bond interaction, and correlated with the optimized structure by comparing their bond length, bond angle, FT-IR, and NMR, which gave excellent correlation.

Synthesis and Electrochemistry of Novel Dumbbell-Shaped Bis-pyrazolino[60]fullerene Derivatives Formed Using Microwave Radiation.

The design of covalently linked [60]fullerene dimers has gained increased attention, as the linked electron donors or acceptors are in close proximity to the surface of the C60, providing a valuable approach to novel molecular electronic devices. Herein, new compounds involving C60 dumbbells covalently connected by the π-conjugated system from azobenzene and diaryl ether linkers were synthesized following the bifunctional cycloaddition reactions to C60 using microwave radiation. The structural identity of the fullerene dimers has been determined using spectroscopic techniques including Fourier transform infrared (FT-IR), matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF), and NMR spectroscopy, and the photophysical and the electrochemical properties for the new dumbbells have been examined using UV-vis spectroscopy, fluorescence spectroscopy, cyclic voltammetry, and square wave voltammetry. Both new dimers show electronic interaction with the fullerene cage and higher electron affinity than the pristine C60.

Synthesis and Electrochemistry of New Furylpyrazolino[60]fullerene Derivatives by Efficient Microwave Radiation.

Efficient one-pot synthesis of new series of furylpyrazolino[60]fullerene derivatives was prepared by [3 + 2] cycloaddition reaction mediated with (diacetoxyiodo)benzene (PhI(OAc)2) as an oxidant in o-dichlorobenzene (ODCB) under microwave irradiation. Different techniques have been used to confirm the structural identity including FT-IR, fast atom bombardment (FAB)-mass, NMR, and single-crystal X-ray diffraction, in addition to investigating the photophysical properties and the electrochemical properties for the new compounds using UV-Vis spectra, fluorescence spectra, cyclic voltammetry, and square wave voltammetry. Three of these pyrazolino[60]fullerene compounds showed better electron affinity than the parent C60 in the ground state.

Facile Assembling of Novel 2,3,6,7,9-pentaazabicyclo- [3.3.1]nona-3,7-diene Derivatives under Microwave and Ultrasound Platforms.

Reactions of a series of 3-oxo-2-arylhydrazonopropanal derivatives with two molar ratio of ammonium acetate afforded a library of tetrasubstituted 2,3,6,7,9-pentaazabicyclo[3.3.1]nona- 3,7-diene derivatives in good to excellent isolated yields. The reaction was activated with triethylamine catalyst under three different heating modes: thermal, ultrasonic and microwave irradiating conditions in ethanol solvent. The structures of the isolated products were fully characterized by spectral and analytical data as well as X-ray single crystal of selected examples.

Comparison of polymerase chain reaction and conventional methods for diagnosis of Listeria monocytogenes isolated from different clinical specimens and food stuffs.

BACKGROUND: Listeria monocytogenes has emerged as a significant food borne pathogen in recent decades. Polymerase chain reaction (PCR) is deemed to be more reliable than conventional methods of identification. This work aimed to evaluate the accuracy of PCR in comparison to conventional methods for the diagnosis of L. monocytegenes from different clinical specimens and food stuffs. METHODS: This study was conducted on 66 clinical specimens and 100 different food stuffs. On the basis of colonial morphology, Gram's stain, catalase test, haemolysis on sheep blood agar, and motility test, Listeria isolates were further identified to species level by 10300 API Listeria strips. PCR was done directly for all specimens to evaluate its accuracy in comparison to conventional methods of diagnosis. RESULTS: A total of 5 (7.6%) same L. monocytogenes isolates were identified both by the conventional method and PCR in different clinical samples. However, PCR identified 6 (6%) L. monocytogenes isolates from food stuffs versus 4 (4%) isolates were identified by conventional methods. CONCLUSIONS: PCR is a rapid procedure with both sensitivity and specificity for quick detection and identification of L. monocytogenes either from clinical specimens or food stuffs.