Synthesis, Spectroscopic Characterization, Molecular Docking and Biological Activity of Novel Secnidazole Metal Complexes

In this study, four new Secnidazole metal complexes have been synthesized through the reaction of Secnidazole drug with AuCl3, PtCl2, PdCl2, AgNO3 salts. The structures of the synthesized complexes were elucidated using elemental analysis, molar conductivity, thermal analysis, IR, 1H-NMR and UV-Vis spectroscopy. The spectroscopic results confirm that Secnidazole drug act as a bidentate ligand, coordinated to the metal ion with N3 of the imidazole ring and oxygen atom of OH group. The antimicrobial data revealed that the complexes possess a better antibacterial activity against most of the selected bacteria species than the free drug. In addition, the cytotoxic data showed that Ag-complex possesses a potent anticancer activity against MCF-7 cell line. The docking data showed that the synthesized complexes displayed a good and effective binding model against breast cancer protein (3hb5) which was confirmed by the low values of binding energy and multiple H-bonds

Spontaneous Adsorption and Efficient Photodegradation of Indigo Carmine under Visible Light by Bismuth Oxyiodide Nanoparticles Fabricated Entirely at Room Temperature

Bismuth oxyiodide (BiOI) is a targeted material for its relative safety and photocatalytic activity under visible light. In this study, a successful simple and energy-saving route was applied to prepare BiOI through a sonochemical process at room temperature. The characterization of the prepared BiOI was conducted by physical means. The transmission electron microscope (TEM) image showed that the BiOI comprises nanoparticles of about 20 nm. Also, the surface area of the BiOI was found to be 34.03 m2 g−1 with an energy gap of 1.835 eV. The adsorption and photocatalytic capacities of the BiOI were examined for the indigo carmine dye (IC) as a model water-pollutant via the batch experiment methodology. The solution parameters were optimized, including pH, contact time, IC concentration, and temperature. Worth mentioning that an adsorption capacity of 185 mg·g−1 was obtained from 100 mg L−1 IC solution at 25 °C within 60 min as an equilibrium time. In addition, the BiOI showed a high degradation efficiency towards IC under tungsten lamb (80 W), where 93% was removed within 180 min, and the complete degradation was accomplished in 240 min. The fabricated BiOI nanoparticles completely mineralized the IC under artificial visible light, as indicated by the total organic carbon analysis

Excellent Adsorption of Dyes via MgTiO₃@g-C₃N₄ Nanohybrid: Construction, Description and Adsorption Mechanism

This report investigates the elimination of hazardous Rhodamine B dye (RhB) from an aqueous medium utilizing MgTiO3@g-C3N4 nanohybrids manufactured using a facile method. The nanohybrid MgTiO3@g-C3N4 was generated using an ultrasonic approach in the alcoholic solvent. Various techniques, including HRTEM, EDX, XRD, BET, and FTIR, were employed to describe the fabricated MgTiO3@g-C3N4 nanohybrids. RhB elimination was investigated utilizing batch mode studies, and the maximum removal was attained at pH 7.0. The RhB adsorption process is more consistent with the Langmuir isotherm model. The highest adsorption capacity of MgTiO3@g-C3N4 nanohybrids for RhB was determined to be 232 mg/g. The dye adsorption followed a pseudo-second-order model, and the parameters calculated indicated that the kinetic adsorption process was spontaneous. Using ethanol and water, the reusability of the nanomaterial was investigated, and based on the results; it can be concluded that the MgTiO3@g-C3N4 nanohybrids are easily regenerated for dye removal. The removal mechanism for the removal of RhB dye into MgTiO3@g-C3N4 nanohybrids was also investigated

Excellent Adsorption of Dyes via MgTiO3@g-C3N4 Nanohybrid: Construction, Description and Adsorption Mechanism

This report investigates the elimination of hazardous Rhodamine B dye (RhB) from an aqueous medium utilizing MgTiO3@g-C3N4 nanohybrids manufactured using a facile method. The nanohybrid MgTiO3@g-C3N4 was generated using an ultrasonic approach in the alcoholic solvent. Various techniques, including HRTEM, EDX, XRD, BET, and FTIR, were employed to describe the fabricated MgTiO3@g-C3N4 nanohybrids. RhB elimination was investigated utilizing batch mode studies, and the maximum removal was attained at pH 7.0. The RhB adsorption process is more consistent with the Langmuir isotherm model. The highest adsorption capacity of MgTiO3@g-C3N4 nanohybrids for RhB was determined to be 232 mg/g. The dye adsorption followed a pseudo-second-order model, and the parameters calculated indicated that the kinetic adsorption process was spontaneous. Using ethanol and water, the reusability of the nanomaterial was investigated, and based on the results; it can be concluded that the MgTiO3@g-C3N4 nanohybrids are easily regenerated for dye removal. The removal mechanism for the removal of RhB dye into MgTiO3@g-C3N4 nanohybrids was also investigated

An Experimental and Theoretical Study of the Optical Properties of (C₂H₇N₄O)₂BiCl₅ for an Optoelectronic Application

This study explores the electronic properties of (C2H7N4O)2BiCl5 using the density functional theory (DFT) method, which was compared with the experimental data. The band structure of the compound indicated that it is a direct semiconductor with a band gap energy of 3.54 eV, which was comparable with the value (3.20 eV) obtained experimentally from the UV–vis spectroscopy. The density of state study showed that the conduction band was formed mainly by Bi 6p, C 2p, and N 2p states, while the valence band was formed mainly by Cl 2p, O 2p, and N 2p states. Hirshfeld surface analysis and enrichment ratio (E) were further used to investigate and quantify the intermolecular interactions within the compound. These studies established that the most important role in the stability of the structure of this crystalline material was provided by hydrogen bonding and π–π stacking interactions. The crystalline morphology of the compound was determined using BFDH simulation, based on the single-crystal structure result. Furthermore, Fourier transform infrared spectroscopy (FTIR) was used to study the vibrational modes of carbamoyl-ganidinium cations. The charge transfer process within the anionic chains of [BiCl5]∝, studied using photoluminescence spectroscopy, resulted in a broad emission band with two positions of maxima centered at 336 and 358 nm. This work offers a good understanding of the optical, structural, as well as the electrical properties of (C2H7N4O)2BiCl5, which are necessary in its applications in areas such as multifunctional magnetic, optoelectronic, and photonic systems

An Experimental and Theoretical Study of the Optical Properties of (C2H7N4O)2BiCl5 for an Optoelectronic Application

This study explores the electronic properties of (C2H7N4O)2BiCl5 using the density functional theory (DFT) method, which was compared with the experimental data. The band structure of the compound indicated that it is a direct semiconductor with a band gap energy of 3.54 eV, which was comparable with the value (3.20 eV) obtained experimentally from the UV–vis spectroscopy. The density of state study showed that the conduction band was formed mainly by Bi 6p, C 2p, and N 2p states, while the valence band was formed mainly by Cl 2p, O 2p, and N 2p states. Hirshfeld surface analysis and enrichment ratio (E) were further used to investigate and quantify the intermolecular interactions within the compound. These studies established that the most important role in the stability of the structure of this crystalline material was provided by hydrogen bonding and π–π stacking interactions. The crystalline morphology of the compound was determined using BFDH simulation, based on the single-crystal structure result. Furthermore, Fourier transform infrared spectroscopy (FTIR) was used to study the vibrational modes of carbamoyl-ganidinium cations. The charge transfer process within the anionic chains of [BiCl5]∝, studied using photoluminescence spectroscopy, resulted in a broad emission band with two positions of maxima centered at 336 and 358 nm. This work offers a good understanding of the optical, structural, as well as the electrical properties of (C2H7N4O)2BiCl5, which are necessary in its applications in areas such as multifunctional magnetic, optoelectronic, and photonic systems

A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies

Abstract In this work, a novel isatin-Schiff base L2 had been synthesized through a simple reaction between isatin and 2-amino-5-methylthio-1,3,4-thiadiazole. The produced Schiff base L2 was then subjected to a hydrothermal reaction with cerium chloride to produce the cerium (III)-Schiff base complex C2. Several spectroscopic methods, including mass spectra, FT-IR, elemental analysis, UV–vis, 13C-NMR, 1H-NMR, Thermogravimetric Analysis, HR-TEM, and FE-SEM/EDX, were used to completely characterize the produced L2 and C2. A computer simulation was performed using the MOE software program to find out the probable biological resistance of studied compounds against the proteins in some types of bacteria or fungi. To investigate the interaction between the ligand and its complex, we conducted molecular docking simulations using the molecular operating environment (MOE). The docking simulation findings revealed that the complex displayed greater efficacy and demonstrated a stronger affinity for Avr2 effector protein from the fungal plant pathogen Fusarium oxysporum (code 5OD4) than the original ligand. The antibacterial activity of the ligand and its Ce3+ complex were applied in vitro tests against different microorganism. The study showed that the complex was found to be more effective than the ligand

Additional file 1 of A novel isatin Schiff based cerium complex: synthesis, characterization, antimicrobial activity and molecular docking studies

Additional file 1: Fig. S1. The FT-IR spectra of Schiff base L2, and Ce(III)-complex C2. Fig. S2. The electronic absorption spectra of Schiff base L2, and Ce(III)-complex C2. Fig. S3. The 1H-NMR spectrum of Schiff base L2. Fig. S4. The 1H-NMR spectrum of Ce(III)-complex C2. Fig. S5. The 13C-NMR spectrum of Schiff base L2. Fig. S6. The 13C-NMR spectrum of Ce(III)-complex C2. Fig. S7. The mass spectrum of Schiff base L2. Scheme S1. The proposed fragmentation Scheme of Schiff base L2. Fig. S8. The mass spectrum of Ce(III)-complex C2. Scheme S2. The proposed fragmentation Scheme of the Ce(III)-complex C2. Fig. S9. DTA and TGA curves of Ce(III)-Schiff base complex (C2). Fig. S10. EDX images: [a–b] of Schiff base L2 and Ce(III)-complex C2. Table S1. Decomposition steps with the temperature range and weight loss for Ce(III)-Schiff base complex (C2). Table S2. EDX analysis of Schiff base L2. Table S3. EDX analysis of the Ce(III)-complex C2

Phenotypic and Genotypic Analysis of Multidrug-Resistant Mycobacterium tuberculosis Isolates from Sudanese Patients

Background. Currently, mutations in rpoB, KatG, and rrs genes and inhA promoter were considered to be involved in conferring resistance to rifampicin, isoniazid, and streptomycin in Mycobacterium tuberculosis (MTB). Objective. The aims of this study were to detect the prevalence of first-line tuberculosis (TB) drug resistance among a group of previously treated and newly detected TB patients, to determine the association between prevalence of multidrug resistance (MDR) and demographic information (age and sex), to explain genes correlated with MDR Mycobacterium tuberculosis, and to characterize MTB via 16S ribosomal RNA (16S rRNA) analysis. Methods. A hundred MTB isolates from Sudanese pulmonary TB patients were included in the study. The proportional method of drug susceptibility test was carried out on Löwenstein-Jensen media. Multiplex PCR of rpoB and KatG genes and inhA promoter was conducted; then rrs genes were amplified by conventional PCR and were sequenced. The sequences of the PCR product were compared with known rrs gene sequences in the GenBank database by multiple sequence alignment tools. Result. The prevalence of MDR was 14.7% among old cases and 5.3% among newly diagnosed cases. Conclusion. Mutations in rrs could be considered as a diagnostic marker