Search

ISoXD2 are well explored among versatile and outstanding class of pharmacophores for the preparation and discovery of drugs. Herein, the electronic absorption and emission spectra of ISoXD2 were investigated in three different solvents. The observed transition was attributed to π-π* with charge transfer character. Changes in the excited state and shift of the absorption and emission peaks to longer wavelengths are observed as a result of increasing solvent polarity, due to the interactions between the ISoXD2 molecule and the solvent molecules surrounding it. Changing the solvent confirms its solvatochromic effect. UV–vis and fluorescence analysis revealed that ISoXD2 binds to deoxyribonucleic acid (DNA) by intercalation mode, with a stoichiometric ratio of 1:1.5. Moreover, the fluorescence intensity of DNA bound to ethidium bromide (EB) in the presence of ISoXD2 was investigated. From this analysis, the Stern-Volmer quenching constant (Ksv), quenching rate constant (kq), binding constant (Kb) and binding sites number (n) were found to be 5.654 × 103 M−1, 2.827 × 1011 M−1 s−1, 3.81 × 104 M−1 and 1.225, respectively. The interaction between ISoXD2 and β-CD was investigated through absorption spectra analysis. Kb for this interaction was determined to be 4.9 × 104 M−1. The free radical-scavenging ability of the prepared ISoXD2, examined by DPPH and ABTS assays have shown a good antioxidant activity. Furthermore, modeling study was conducted to explore their plausible binding mechanism with ISoXD2 and to support the experimental results.

This study assessed the concentrations of several trace and heavy metals in bottled drinking water. A total of 27 samples were collected from Yemeni markets. The ICP-MS (inductively coupled plasma-mass spectrometry) technique was utilized to analyze the levels of Li, Al, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Se, Rb, Ag, Cd, Cs, Ba, Hg, Tl, Pb, and U. Furthermore, the study also examined the levels of total dissolved solids (TDS), electrical conductivity (EC), and pH in the collected samples. The concentrations of the elements in the bottled drinking water samples were compared to the maximum allowable concentration (MAC) values for these elements in drinking water, set by the World Health Organization (WHO) and Yemen’s Ministry of Water and Environment (YMWE). The limit of detection (LOD) and recovery ranged from 0.0003 to 1.86 μg/l, 80 to 120 %, respectively. Only trace elements Mn and Pb were detected in all samples at concentrations below the LOD. Out of the elements examined, only Hg exceeded the acceptable limits defined by both the WHO and YMWE in most of the samples.

A new Schiff base, 1-(E)-(4-((E) 4nitrobenzylidene) amino) phenyl)imino) methyl)naphthalen-2-ol (4NMN), was prepared from the reaction of p-phenylenediamine with 2-hydroxy-1-naphthaldehyde and 4-nitrobenzaldehyde and characterized with spectroscopic analysis. UV-VIS and NMR. Frontier molecular orbitals, molecular electrostatic potential, and chemical reactivity descriptors of the synthesized compound were studied using molecular modeling methods. The antibacterial and antifungal activities of the Schiff base were studied for its minimum inhibitory concentration. The compound showed a higher effect on yeast than against bacteria. Density functional theory (DFT) calculations were performed to study the mechanism of reaction for the synthesis of 4NMN, and the results were consistent with the experimental findings. 4NMN exhibited moderate antibacterial and antifungal activities and demonstrated higher inhibition potential against different resistant strains compared to the reference drug gentamycin. The absorption and fluorescence spectra of 4NMN were measured in different solvents, and the effect of relative polarity and acidity on the medium was observed. An inner filter effect was observed at high concentrations, and the compound showed considerable fluorescence enhancement with increasing medium viscosity and fluorescence quenching by the addition of traces of Cr1+ and Cu2+. Additionally, molecular docking studies were conducted to investigate the efficiency of antibacterial and antifungal targets.

A novel isoxazolidine derivative (ISoXD) dye was successfully synthesized and comprehensively characterized. In this study, we conducted a thorough examination of its various properties, including optical characteristics, interactions with DNA and β-cyclodextrin (β-CD), molecular docking, molecular dynamic simulation, and density functional theory (DFT) calculations. Our investigation encompassed a systematic analysis of the absorption and emission spectra of ISoXD in diverse solvents. The observed variations in the spectroscopic data were attributed to the specific solvent's capacity to engage in hydrogen bonding interactions. Remarkably, the most pronounced intensities were observed in glycol, which can establish many hydrogen bonds with ISoXD.Furthermore, our study revealed a significant distinction in the fluorescence behavior of ISoXD when subjected to different solvents, particularly between CHCl3 and CDCl3. Moreover, we explored the fluorescence intensity of the ISoXD complex in the presence of various metals, both in ethanol and water. The ISoXD complex exhibited a substantial increase of fluorescence upon interaction with different metal ions. The utilization of DFT calculations allowed us to propose an intramolecular charge transfer (ICT) mechanism as a plausible explanation for this quenching phenomenon. The interaction of ISoXD with DNA and β-CD was studied using absorption spectra. The binding constant (K) and the standard Gibbs free energy change (ΔGo) for the interaction between DNA and β-CD with ISoXD were determined. In docking study, ISoXD exhibited significant docking scores (−6.511) and MM-GBSA binding free energies (−66.27 kcal/mol) within the PARP-1 binding cavity. Its binding pattern closely resembles to the co-crystal ligand veliparib, and during a 100ns MD simulation, ISoXD displayed strong stability and formed robust hydrogen bonds with key amino acids. These findings suggest ISoXD's potential as a PARP-1 inhibitor for further investigation in therapeutic development.

Pd(II) with the Schiff base ligand 2-Hydroxy-3-Methoxy Benzaldehyde-Thiosemicarbazone (HMBATSC) (L2) and 2-aminobenzothiazole (2-ABZ) (L1) was synthesized. The Schiff base ligand and the Palladium(II) complex were characterized by C.H.N.S, FT-IR, conductance studies, magnetic susceptibility, XRD, and TGA. From the elemental analysis and spectral data, the complex was proposed to have the formula [Pd(HMBATSC)(2-ABZ)H2O]. The interaction between the Pd(II) complex and DNA was examined through various methods, including UV–Vis spectroscopy, fluorescence techniques, and DNA viscosity titrations. The findings provided strong evidence that the interaction between the Pd(II) complex and DNA occurs through the intercalation mode. The analysis yielded the following values: a Stern–Volmer quenching constant (ksv) of 1.67 × 104 M−1, a quenching rate constant (kq) of 8.35 × 1011 M−1 s−1, a binding constant (kb) of 5.20 × 105 M−1, and a number of binding the sites (n) of 1.392. DFT studies suggest that the azole derivative may act as an electron donor through pyridine nitrogen, while the Schiff base ligand may act as an electron donor via oxygen and sulfur atoms. TDDFT calculations indicate that the intramolecular charge transfer from the Schiff base to Pd(II) is responsible for the complex’s fluorescence quenching. The powder X-ray diffraction data revealed that the complex is arranged in a monoclinic system. The resulting Pd(II) complex was investigated for its antimicrobial activity and demonstrated antibacterial efficiency. Interestingly, it showed potent activity against E. coli and E. niger that was found to be more powerful than that recorded for Neomycin.

This study is aimed to shed light on the electronic absorption and emission spectra of DBDMA (2-(1-(difluoroboraneyl)-1,2-dihydroquinolin-2-yl)-2-(1-methylquinoxalin-2-ylidene) acetonitrile) in different solvents. Both types of spectra were obtained theoretically and produced experimentally in different solvents. The photostability of dye was tested, and its energy transfer behavior in the presence of oxygen and hydrated copper sulfate quenchers was investigated. We also gave a qualitative estimation of the effect of acidic media on the absorption and emission spectra. There is good compatibility between the calculated and measured values of many photophysical parameters. DBDMA has a low chemical quantum yield in solvents of different polarities, and the fluorescence quantum yield is high enough, which confirms, together with the low values of the excited state lifetime, its efficiency as laser emitting dye in the range of wavelength emission maxima. The rigidity of the DBDMA molecule is the main reason for the photochemical stability and the absence of a considerable shift as a result of the change in the polarity of the solvents. Geometries of ground and excited states were optimized using the density functional theory (DFT) and the time-dependent density functional theory (TD-DFT), respectively. Upon using the TD-DFT method, the UV-Vis absorption and emission spectra of the DBDMA molecule in different solvents were illustrated. A slight change is observed in the position of the maximum emission and absorption wavelength with the change of the solvent due to the rigidity of the compound. There was no apparent effect of quenching by oxygen. Besides, no intersystem crossing (ISC) was observed for the excited state of the DBDMA as a result of aeration of a solution with O2 for 20 min, which was an explanation of the stability of peak emission intensity of dye after exposure to oxygen gas. The energy transfer rate constant has been calculated as well.

A closed-vessel microwave digestion method was developed for the simultaneous determination of macro, micro, and toxic elements (Mg, K, Ca, Al, Mn, Fe, Cu, Zn, Se, Rb, V, Cd, and As) in wheat by inductively coupled plasma mass spectrometry (ICP-MS). A two-level factorial design with four variables was employed to determine the optimal conditions for the significant parameters. The optimal conditions for microwave digestion of ground wheat samples were found to be 0.5 g of the sample, 9 mL of 8 mol/L HNO3, and 3 mL of 33% H2O2 at 210°C. The analytical method was validated, and the accuracy of the method was then evaluated through analysis of wheat flour-certified standard reference materials (NIST SRM 1567b). The validated procedure was subsequently applied to the analysis of 12 wheat samples sourced from local farms in the Al-Qassim region and a further six samples purchased from the Al-Qassim markets, covering six imported brands common in Saudi Arabia. The results of the study showed that the level of minerals in wheat grown in desert areas is higher than in other areas. The concentrations of macroelements and microelements in the Al-Qassim samples exceeded those of the imported samples by 12.41% and those of the samples from other countries by 33.90%. The results were also evaluated using multivariate analysis techniques: principal component analysis (PCA) and hierarchical cluster analysis (HCA).

Nanocomposite electrolyte samples, which composed of PVA/CMC blend with selenium nanoparticles (Se NPs), were prepared by a solution cast method. The structure of the samples was analyzed using XRD and FTIR, which confirmed the interactions between PVA/CMC blend and Se NPs. Also, the decreases in the value of optical energy gaps confirm the dispersed selenium nanoparticles into PVA/CMC samples. DSC curve of pure sample showed single glass transition (Tg) temperature peak at 102.17 °C which indicates that the blend components were miscible. SEM micrographs show white granules on the surface of the filled samples, which were assigned to Se NPs. The maximum electrical conductivity was found with PVA/CMC/0.80 wt % Se NPs is 2.24 × 10−6 S/cm at room temperature with 20 MHz. The antibacterial activity index showed an increase in the diameters zone with increasing the selenium nanoparticles concentration. The results confirm that adding of selenium nanoparticles to PVA/CMC blend caused to increase the antibacterial activity of samples that suggests the potential of this nanocomposite to be used in many antimicrobial applications and has the possibility for usage in food packaging industries.

In the present work, a combination of experimental and density functional theory (DFT) investigation of the (3+2) cycloaddition reactions of diazopropane with chalcone derivatives was reported. All calculations were performed using several DFT approaches (B3LYP, M06, M06-2X) and 6-311+G(d, p) basis set. Based on the NMR, MS analyses and IRC calculations, the pyrazole derivatives are the kinetic adducts over the oxadiazoles. The use of two equivalents of diazopropane leads to thermodynamical products. A molecular docking analysis was performed to investigate the efficiency of the obtained products against selected drug targets in anti-Alzheimer ligand-receptor interactions. We revealed that the ligands selected were bound mainly to the catalytic (CAS) and peripheral (PAS) anionic sites of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors, respectively. The selected ligands 1, 3, 4 and P14 may act as the best inhibitors against Alzheimer’s disease (AD).

In this work, new samples of PVA-TiO2/Cu nanocomposites were prepared via the casting method. The prepared samples were examined using different analytical methods. An XRD analysis showed the semi-crystalline nature of the PVA polymer, as well as showing a decrease in the degree of the crystallinity of the PVA structure as a result of the addition of the mixed nanoparticles. TEM images indicate the spherical shape of the Cu NPs, with a size ranging from 2 to 22 nm, and the rectangular shape of the TiO2 NPs, with a size ranging from 5 to 25 nm. It was evident via FTIR measurements that there were interactions between the functional groups of the PVA and the TiO2/Cu NPs. The optical properties of the PVA nanocomposites were improved with an increase in the content of the TiO2/Cu nanoparticles, as shown via a UV/Vis analysis. DSC curves showed an improvement in the thermal stability of the PVA-TiO2/Cu nanocomposites after the embedding of the TiO2/Cu nanoparticles. It was evident using impedance spectroscopy that the AC conductivity was improved by adding the TiO2 and Cu nanoparticles to the polymeric matrix. The maximum AC conductivity was found at 1.60 wt.% of TiO2/Cu nanoparticles in the PVA polymer, and this was 13.80 × 10−6 S/cm at room temperature. Relaxation occurred as a result of the charge carrier hopping between the localized state and the correlated barriers hopping model, describing the dominant mechanism, as presented in an electrical modulus analysis. These results indicate that the PVA-TiO2/Cu nanocomposite samples can be used in energy storage capacitor applications and in the alternative separator-rechargeable lithium-ion battery industry.

In this work, a three-component reaction of 3-acetyl-4-hydroxycoumarine, malononitrile, or cyanoacetate in the presence of ammonium acetate was used to form coumarin derivatives. The chemical structures of new compounds were identified by 1H, 13C NMR and an elemental analysis. These compounds were examined in vitro for their antimicrobial activity against a panel of bacterial strains. In addition, these compounds were investigated for antioxidant activities by superoxideradical, DPPH (2,2-Diphenyl-1-picrylhydrazyl), and hydroxyl radical scavenging assays, in which most of them displayed significant antioxidant activities. Furthermore, these compounds were evaluated for anti-inflammatory activity by indirect hemolytic and lipoxygenase inhibition assays and revealed good activity. In addition, screening of the selected compounds 2–4 against colon carcinoma cell lines (HCT-116) and hepatocellular carcinoma cell lines (HepG-2) showed that that 2-amino-4-hydroxy-6-(4-hydroxy-2-oxo-2H-chromen-3-yl)nicotinonitrile 4 exhibited good cytotoxic activity against standard Vinblastine, while the other compounds exhibited moderate cytotoxic activity. Docking simulation showed that2-amino-4-hydroxy-6-(4-hydroxy-2-oxo-2H-chromen-3-yl)nicotinonitrile 4 is an effective inhibitor of the tumor protein HCT-116. A large fluorescence enhancement in a highly acidic medium was observed, and large fluorescence quenching by the addition of traces of Cu2+ and Ni2+ was also remarked.

A new coumarin derivative, (E)-3-(3-(4-(dimethylamino) phenyl) acrylo-yl)-4-hydroxy-2H-chromen-2-one (3), was synthesized by the condensation of 3-acetyl-4-hydroxycoumarin (1) with 4-N,N-dimethylaminobenzaldehyde (2) in the presence of piperidine in ethanol. The structure of the synthesized compound was characterized using spectroscopic data (IR and 1H NMR) and elemental analysis. The antimicrobial properties and acetylcholinesterase inhibition activity (AChEI) of coumarin 3 were investigated, with the highest observed AChEI activity providing 48.25% inhibition. The electronic absorption and emission spectra revealed that 3 exists as two, main keto-enol tautomers. The ratios of these tautomers in both protic and aprotic solvents with different polarities and dielectric constants were calculated. The fluorescence of coumarin 3 was enhanced upon increasing the medium viscosity, which was due to the resultant molecular rigidity. This criterion was further investigated using DNA, whereby 3 showed enhanced fluorescence upon its uptake in DNA grooves and was therefore tested as a novel DNA fluorescent stain.