Fruit peel-based mesoporous activated carbon via microwave assisted K2CO3 activation: Box Behnken design and desirability function for methylene blue dye adsorption.

A low-cost fruit waste namely watermelon peel (WMP) was utilized as a promising precursor for the preparation of mesoporous activated carbon (WMP-AC) via microwave assisted-K2CO3 activation. The WMP-AC was applied as an adsorbent for methylene blue dye (MB) removal. Several types of characterizations, such as specific surface area (BET), Scanning Electron Microscopy with Energy Dispersive X-ray Spectroscopy (SEM-EDX), Elemental Analysis (CHNS/O), and Fourier Transform Infrared Spectroscopy (FTIR) were used to identify the physicochemical properties of WMP-AC. Furthermore, Box-Behnken design (BBD) was applied to optimize the influence of the adsorption operational variables (contact time, adsorbent dose, working temperature, and solution pH) on MB dye adsorption. Thus, based on significant interactions, the optimum BBD output shows the best removal of 50 mg·L-1 MB (92%) was recorded at an adsorbent dose of 0.056 g, contact time of 4.4 min, working temperature of 39 °C, and solution pH 8.4. The Langmuir uptake capacity of WMP-AC was found to be 312.8 mg·g-1, with the best fitness to the pseudo-second-order kinetics model and an endothermic adsorption process. The adsorption mechanisms of MB by WMP-AC can be assigned to the hydrogen bonding, electrostatic attraction, and π-π stacking. The findings of this study indicate that WMP is a promising precursor for producing porous activated carbon for MB dye removal.

The novelty of this research work comes from the conversion of the domestic fruit waste namely watermelon peels into mesoporous activated carbon by the fast and convenient activation method of microwave-assisted chemical activation. The produced activated carbon was applied for the removal of a toxic organic dye. Furthermore, the statistical optimization by using response surface methodology was applied to optimize the adsorption key parameters.

Synthesis of (R)-(6-Methoxyquinolin-4-yl)[(1S,2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol Tetraphenylborate Ion-Pair Complex: Characterization, Antimicrobial, and Computational Study.

The (R)-(6-Methoxyquinolin-4-yl)[(1S,2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol (quinine)-tetraphenylborate complex was synthesized by reacting sodium tetraphenyl borate with quinine in deionized water at room temperature through an ion-pair reaction (green chemistry) at room temperature. The solid complex was characterized by several physicochemical methods. The formation of ion-pair complex between bio-active molecules and/or organic molecules is crucial to comprehending the relationships between bioactive molecules and receptor interactions. The complex under study was examined for antimicrobial activity. All theoretical calculations were carried out in vacuum and water using the B3LYP level 6-311G(d,p) levels of theory. The theoretical computation allowed for the prediction and visualization of ionic interactions, which explained the complex's stability. The results of energy optimization showed that the Q-TPB complex is stable with a negative complexation energy. The obtained geometries showed that the boron (B-) and nitrogen (N+) in piperidine of the two molecules tetraphenylborate and quinine are close to each other, which makes it possible for ions to interact. The modest energy gap between HOMO and LUMO showed that the compound was stable. The computation of the electron transitions of the two models by density functional theory (TD-DFT) in the solvent at the theoretical level B3LYP/6-311G(d,p) allowed for the detection of three UV/visible absorption bands for both models and the discovery of a charge transfer between the host and the guest. The UV absorption, infrared, and H NMR are comparable with the experimental part.

Cd(II) and Pd(II) Mixed Ligand Complexes of Dithiocarbamate and Tertiary Phosphine Ligands-Spectroscopic, Anti-Microbial, and Computational Studies.

Mixed ligand complexes of Pd(II) and Cd(II) with N-picolyl-amine dithiocarbamate (PAC-dtc) as primary ligand and tertiary phosphine ligand as secondary ligands have been synthesized and characterized via elemental analysis, molar conductance, NMR (1H and 31P), and IR techniques. The PAC-dtc ligand displayed in a monodentate fashion via sulfur atom whereas diphosphine ligands coordinated as a bidentate mode to afford a square planner around the Pd(II) ion or tetrahedral around the Cd(II) ion. Except for complexes [Cd(PAC-dtc)2(dppe)] and [Cd(PAC-dtc)2(PPh3)2], the prepared complexes showed significant antimicrobial activity when evaluated against Staphylococcus aureus, Pseudomonas aeruginosa, Candida albicans and Aspergillus niger. Moreover, DFT calculations were performed to investigate three complexes {[Pd(PAC-dtc)2(dppe)](1), [Cd(PAC-dtc)2(dppe)](2), [Cd(PAC-dtc)2(PPh3)2](7)}, and their quantum parameters were evaluated using the Gaussian 09 program at the B3LYP/Lanl2dz theoretical level. The optimized structures of the three complexes were square planar and tetrahedral geometry. The calculated bond lengths and bond angles showed a slightly distorted tetrahedral geometry for [Cd(PAC-dtc)2(dppe)](2) compared to [Cd(PAC-dtc)2(PPh3)2](7) due to the ring constrain in the dppe ligand. Moreover, the [Pd(PAC-dtc)2(dppe)](1) complex showed higher stability compared to Cd(2) and Cd(7) complexes which can be attributed to the higher back-donation of Pd(1) complex.

Design, synthesis, molecular docking and pharmacological evaluation of novel triazine-based triazole derivatives as potential anticonvulsant agents.

Triazine-linked triazole compounds (4a-j) were designed, synthesized, and then examined for their anticonvulsant abilities. Compounds 4e, 4f, 4g, 4i, and 4j displayed significant anticonvulsant activity in both maximum electroshock seizure (MES) and pentylenetetrazole (PTZ) induced seizure during the preliminary screening. The phase II anticonvulsant activity statistics revealed that compounds 4e, 4f, 4g, 4i, and 4j demonstrated excellent activity as compared to the conventional drugs methaqualone and valproate, supporting the potential of these triazine-linked triazole analogues as novel anticonvulsant agents. To take use of the findings, computational parameters including docking analysis and drug-likeness prediction were carried out. Molecular modelling studies supported the essential pharmacophoric information that the structure activity relationship offered. The triazine-linked triazole analogues that were investigated might be viewed as helpful models for future research and derivatization.

Tamoxifen charge transfer complexes with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone and 7,7,8,8-tetracyanoquinodimethan: Synthesis, spectroscopic characterization and theoretical study.

To understand bioactive molecule-receptor interactions it is important to understand the molecular complexation and structural recognition properties of the materials in question. To this aim, the electron donating bioactive molecule tamoxifen (TAM) was combined with the electron accepting molecules 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and 7,7,8,8-tetracyanoquinodimethane (TCNQ) to form TAM-DDQ and TAM-TCNQ charge transfer (CT) complexes. The properties of the complexes in solution and solid, their donor-acceptor interactions were investigated, and their stability was assessed in acetonitrile. Solid complexes of TAM-DDQ and TAM-TCNQ were characterized using nuclear magnetic resonance (NMR) and Fourier transform infrared (FTIR) spectroscopies to confirm their formation. Job's and modified Benesi-Hildebrand methods were used to study the stoichiometries and association constants of TAM-DDQ and TAM-TCNQ, from which their stoichiometries were found to be 1:1. The physical parameters of the CT complexes in terms of their molar extension constants, dipole moments, and formation constants were determined to study their stability in solution. The results obtained in this study indicate that the complexes are suitable for assessing TAM in pharmaceutical preparations. The experimental results were complemented by density functional theory (geometry optimization, energy transition, and molecular electrostatic potential maps) at DFT/B3LYPlevel of theory.

A Competition between Hydrogen, Stacking, and Halogen Bonding in N-(4-((3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)selanyl)phenyl)acetamide: Structure, Hirshfeld Surface Analysis, 3D Energy Framework Approach, and DFT Calculation.

N-(4-((3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)selanyl)phenyl)acetamide (5), C19H15NO3Se, was prepared in two steps from 4,4'-diselanediyldianiline (3) via reduction and subsequent nucleophilic reaction with 2-methyl-3-bromo-1,4-naphthalenedione, followed by acetylation with acetic anhydride. The cytotoxicity was estimated against 158N and 158JP oligodendrocytes and the redox profile was also evaluated using different in vitro assays. The technique of single-crystal X-ray diffraction is used to confirm the structure of compound 5. The enantiopure 5 crystallizes in space group P21 with Flack parameter 0.017 (8), exhibiting a chiral layered absolute structure. Molecular structural studies showed that the crystal structure is foremost stabilized by N-H···O and relatively weak C-H···O contacts between molecules, and additionally stabilized by weak C-H···π and Se···N interactions. Hirshfeld surface analysis is used to quantitatively investigate the noncovalent interactions that stabilize crystal packing. Framework energy diagrams were used to graphically represent the stabilizing interaction energies for crystal packing. The analysis of the energy framework shows that the interactions energies of and C-H···π and C-O···π are primarily dispersive and are the crystal's main important forces. Density functional theory (DFT) calculations were used to determine the compound's stability, chemical reactivity, and other parameters by determining the HOMO-LUMO energy differences. The determination of its optimized surface of the molecular electrostatic potential (MEP) was also carried out. This study was conducted to demonstrate both the electron-rich and electron-poor sites.

High-Surface-Area-Activated Carbon Derived from Mango Peels and Seeds Wastes via Microwave-Induced ZnCl2 Activation for Adsorption of Methylene Blue Dye Molecules: Statistical Optimization and Mechanism.

In this study, Mango (Mangifera indica) seeds (MS) and peels (MP) seeds mixed fruit wastes were employed as a renewable precursor to synthesize high-surface-area-activated carbon (MSMPAC) by using microwave-induced ZnCl2 activation. Thus, the applicability of MSMPAC was evaluated towards the removal of cationic dye (methylene blue, MB) from an aqueous environment. The key adsorption factors, namely A: MSMPAC dose (0.02-0.1 g), B: pH (4-10), and C: time (5-15 min), were inspected using the desirability function of the Box-Behnken design (BBD). Thus, the adsorption isotherm data were found to correspond well with the Langmuir model with a maximum adsorption capacity of (232.8 mg/g). Moreover, the adsorption kinetics were consistent with both pseudo-first-order and pseudo-second-order models. The spontaneous and endothermic nature of MB adsorption on the MSMPAC surface could be inferred from the negative ∆G° values and positive value of ∆H°, respectively. Various mechanisms namely electrostatic forces, pore filling, π-π stacking, and H-bonding govern MB adsorption by the MSMPAC. This study demonstrates the utility of MS and MP as renewable precursors to produce high-surface area MSMPAC with a potential application towards the removal of cationic organic dyes such as MB.

Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases.

New Schiff bases {N'-(phenyl(pyridin-2-yl)methylene) isonicotinohydrazide (L1H), N1 -(naphthalen-1-yl)-N2 -(phenyl(pyridin-2-yl) methylidene) ethane-1,2-diamine (L2H), N-(6-chlorobenzo[d]thiazol-2-yl)-1-phenyl-1-(pyridin-2-yl) methanimine (L3H)}were synthesized by reaction of 2-benzoylpyridine with different amines (2-amino-6-chlorobenzothiazole, isonicotinohydrazide and N 1-(naphthalen-1-yl)ethane-1,2-diamine) and characterized by 1H-NMR, 13C-NMR, IR mass spectroscopy and elemental analysis. The compounds were assayed by the disc diffusion method for anti-bacterial against five pathogenic bacteria species (Staphylococcus aureus, Micrococcus luteus, Staphylococcus pyogenes, Bacillus subtilis, and E. coli). All prepared Schiff bases showed good activity compared to positive control (streptomycin), Moreover the L3H showed the highest activity against S. aureus, and M. luteus than the other compounds and streptomycin. In additional molecular docking studies with 3-chymotrypsin-like protease (3CLpro), the essential enzyme for SARS-CoV-2 proliferation. The rest of compounds have shown promising results as 3CLpro inhibitors interacting with the active sites of the enzymes. Finally, DFT 's estimated electrostatic molecular potential results were used to illustrate the molecular docking findings. The DFT calculations showed that L3H has the highest dipole moment and electrophilicity index. Interestingly, L2H of the largest energy gap ∆E = 2.49 eV, there are several hydrophilic interactions that could facilitate the binding with the receptors. All of these parameters could be shared to significantly affect the protein sites of binding affinity with different extent.

Synthesis, Identification, Computer-Aided Docking Studies, and ADMET Prediction of Novel Benzimidazo-1,2,3-triazole Based Molecules as Potential Antimicrobial Agents.

2-azido-1H-benzo[d]imidazole derivatives 1a,b were reacted with a ß-ketoester such as acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a,b. The latter acted as a key molecule for the synthesis of new carbazone derivatives 4a,b that were submitted to react with 2-oxo-N-phenyl-2-(phenylamino)acetohydrazonoyl chloride to obtain the target thiadiazole derivatives 6a,b. The structures of the newly synthesized compounds were inferred from correct spectral and microanalytical data. Moreover, the newly prepared compounds were subjected to molecular docking studies with DNA gyrase B and exhibited binding energy that extended from -9.8 to -6.4 kcal/mol, which confirmed their excellent potency. The compounds 6a,b were found to be with the minimum binding energy (-9.7 and -9.8 kcal/mol) as compared to the standard drug ciprofloxacin (-7.4 kcal/mol) against the target enzyme DNA gyrase B. In addition, the newly synthesized compounds were also examined and screened for their in vitro antimicrobial activity against pathogenic microorganisms Staphylococcus aureus, E. coli, Pseudomonas aeruginosa, Aspergillus niger, and Candida albicans. Among the newly synthesized molecules, significant antimicrobial activity against all the tested microorganisms was obtained for the compounds 6a,b. The in silico and in vitro findings showed that compounds 6a,b were the most active against bacterial strains, and could serve as potential antimicrobial agents.

Voltametric Sensor Based on Magnetic Chitosan Acetylindole-Based Nanocomposite for the Determination of Sulfamethazine.

Sulfamethazine (SMZ), a persistent antibiotic, is frequently detected in drinking water and milk. For this reason, our research aimed to develop a novel electrochemical sensor based on a magnetic nanocomposite supported on chitosan modified by 3-acetylindole through the formation of chitosan acetylindole Schiff base (Chs-Aci). The objective was to detect extremely low concentrations of SMZ in milk. The synthesized nanocomposites were characterized by various techniques, including FT-IR, XRD, EDX, SEM, and TEM. To enhance the electrocatalytic efficiency for sensitive SMZ detection in food samples, a magnetic chitosan acetylindole nanocomposite (M-Chs-Aci) was employed as a modifier for a carbon paste electrode (CPE). The electrochemical measurements revealed that the M-Chs-Aci/CPE exhibits good electrocatalytic performance compared to a bare CPE. Moreover, low detection limit, repeatability, and stability were achieved at 0.021 µM, 3.83%, and 94.87%, respectively. Finally, the proposed M-Chs-Aci/CPE proved to be highly effective in detecting SMZ in milk samples. The obtained findings paved the way for the effective usability of M-Chs-Aci/CPE as a sensor for detecting SMZ in real samples, with acceptable recoveries of 95%-98.87%.

A Novel Electrochemical Sensor Based on an Environmentally Friendly Synthesis of Magnetic Chitosan Nanocomposite Carbon Paste Electrode for the Determination of Diclofenac to Control Inflammation.

A simple and eco-friendly electrochemical sensor for the anti-inflammatory diclofenac (DIC) was developed in a chitosan nanocomposite carbon paste electrode (M-Chs NC/CPE). The M-Chs NC/CPE was characterized with FTIR, XRD, SEM, and TEM for the size, surface area, and morphology. The produced electrode showed a high electrocatalytic activity to use the DIC in 0.1 M of the BR buffer (pH 3.0). The effect of scanning speed and pH on the DIC oxidation peak suggests that the DIC electrode process has a typical diffusion characteristic with two electrons and two protons. Furthermore, the peak current linearly proportional to the DIC concentration ranged from 0.025 M to 4.0 M with the correlation coefficient (r2). The sensitivity, limit of detection (LOD; 3σ), and the limit of quantification (LOQ; 10σ) were 0.993, 9.6 µA/µM cm2, 0.007 µM, and 0.024 µM, respectively. In the end, the proposed sensor enables the reliable and sensitive detection of DIC in biological and pharmaceutical samples.

Synthesis, molecular docking study and anticancer activity of novel 1,3,4-oxadiazole derivatives as potential tubulin inhibitors.

The current study reports on the synthesis and anticancer efficacy of novel oxadiazole derivatives (8a-f) as tubulin polymerization inhibitors. NMR, mass, and elemental studies were used to confirm the newly produced compounds. In contrast to the conventional medicine colchicine, compounds 8e and 8f demonstrated stronger sensitivity and improved IC50 values in the range of 3.19-8.21 µM against breast MCF-7, colorectal HCT116, and liver HepG2 cancer cell lines. The target compounds were tested for enzymatic activity against the tubulin enzyme. Compounds 8e and 8f were shown to have the most effective inhibitory action among the new compounds, with IC50 values of 7.95 and 9.81 nM, respectively. As compared to the reference drug, molecular docking investigations of the developed compounds revealed the crucial hydrogen bonding in addition to the hydrophobic interaction at the binding site, assisting in the prediction of the structural requirements for the found anticancer activity. These findings indicate that the 1,3,4-oxadizole scaffold has the potential for future research into new anticancer medicines.

Fabrication of layered In2S3/WS2 heterostructure for enhanced and efficient photocatalytic CO2 reduction and various paraben degradation in water.

Because of the excessive use of fossil fuels, CO2 emissions into the environment are increasing. An efficient method of converting CO2 to useful carbonaceous products in the presence of light is one way to address the issues associated with energy and environmental remediation. In2S3/WS2 heterostructure has been fabricated using the efficient hydrothermal method. The results of structural, morphological, optical, and photo/electrochemical characterization confirm the formation of a hierarchical, layered heterostructure of type-II. Enhanced photocatalytic activity is observed in InS/WS heterostructure compared to pristine In2S3 and WS2. InS/WS heterostructure exhibit higher photocatalytic activity than pure In2S3 and WS2. For 12 h, photocatalytic CO2 reduction produces 213.4 and 188.6 µmol of CO and CH4, respectively. Furthermore, the photocatalytic ability of the synthesized materials to degrade different parabens (Methyl: MPB, Ethyl: EPB, and Benzyl: BPB) under visible radiation was evaluated. Under optimized conditions, the InS/WS heterostructure degraded 88.6, 90.4, and 95.8% of EPB, BPB, and MPB, respectively, in 90 min. The mechanism of photocatalysis was discussed in detail. MCF-7 cell viability was assessed and found to exhibit low mortality in InS/WS treated MPB aqueous solution. InS/WS heterostructure could improve the fabrication of more sulphide-based layered materials to combat environmental pollution.

Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication.

Since the first report of the organoselenium compound, ebselen, as a potent inhibitor of the SARS-CoV-2 Mpro main protease by Z. Jin et al. (Nature, 2020), different OSe analogs have been developed and evaluated for their anti-COVID-19 activities. Herein, organoselenium-clubbed Schiff bases were synthesized in good yields (up to 87%) and characterized using different spectroscopic techniques. Their geometries were studied by DFT using the B3LYP/6-311 (d, p) approach. Ten FDA-approved drugs targeting COVID-19 were used as model pharmacophores to interpret the binding requirements of COVID-19 inhibitors. The antiviral efficiency of the novel organoselenium compounds was assessed by molecular docking against the 6LU7 protein to investigate their possible interactions. Our results showed that the COVID-19 primary protease bound to organoselenium ligands with high binding energy scores ranging from -8.19 to -7.33 Kcal/mol for 4c and 4a to -6.10 to -6.20 Kcal/mol for 6b and 6a. Furthermore, the docking data showed that 4c and 4a are good Mpro inhibitors. Moreover, the drug-likeness studies, including Lipinski's rule and ADMET properties, were also assessed. Interestingly, the organoselenium candidates manifested solid pharmacokinetic qualities in the ADMET studies. Overall, the results demonstrated that the organoselenium-based Schiff bases might serve as possible drugs for the COVID-19 epidemic.

Unexpected kinetically controlled organoselenium-based isomaleimide: X-ray structure, hirshfeld surface analysis, 3D energy framework approach, and density functional theory calculation.

Reduction of 4,4'-diselanediyldianiline (1) followed by the reaction with bromo-4-(bromomethyl)benzene afforded the corresponding 4-((4-bromobenzyl)selanyl)aniline (2) in 85% yield. N-Maleanilic acid 3 was obtained in 94% yield via the reaction of selenoamine 2 with toxilic anhydride. Subsequent dehydration of N-maleanilic acid 3 using acetic anhydride furnished the unexpected isomaleimide 5-((4-((4-bromophenyl)selanyl)phenyl)imino)furan-2(5H)-one (4) instead of the maleimide 5. The molecular structure of compound 4 was confirmed by mass spectrometry, 1H- and 13C-NMR spectroscopy, and X-ray diffraction analysis. Their cytotoxicity was assessed against two oligodendrocytes, and their respective redox properties were evaluated using 2',7'-dichlorodihydrofluorescein diacetate (H2-DCFDA) assay. Furthermore, their antiapoptotic potential was also evaluated by flow cytometry. The compound crystallizes in triclinic P-1 space group with unit cell parameters a = 5.7880 (4) Å, b = 9.8913 (6) Å, c = 14.5951 (9) Å, V = 1731.0 (3) Å3 and Z = 2. The crystal packing is stabilized by intermolecular hydrogen bonding, π···π, C-Br···π stacking interactions, and other non-covalent interactions. The mapping of different Hirshfeld surfaces and 2D-fingerprint were used to investigate intermolecular interactions. The interaction energies that stabilize the crystal packing were calculated and graphically represented as framework energy diagrams. We present a computational investigation of compound 4's molecular structure at the Density Functional Theory level using the B3LYP method and the 6-31G ++ basis set in this paper. The optimized structure matches the experimental outcome. The global reactivity descriptors and molecular electrostatic potential (M.E.P.) map emphasize the molecule's reactive locations, allowing reactivity prediction. The charge transfer properties of molecules can be estimated by examining Frontier molecular orbitals.

A Novel Electrochemical Sensor for Detection of Nicotine in Tobacco Products Based on Graphene Oxide Nanosheets Conjugated with (1,2-Naphthoquinone-4-Sulphonic Acid) Modified Glassy Carbon Electrode.

A simple electrochemical sensor for nicotine (NIC) detection was performed. The sensor based on a glassy carbon electrode (GCE) was modified by (1,2-naphthoquinone-4-sulphonic acid)(Nq) decorated by graphene oxide (GO) nanocomposite. The synthesized (GO) nanosheets were characterized using X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscope (SEM), transmission electron microscope (TEM), FT-IR, and UV-Visible Spectroscopy. The insertion of Nq with GO nanosheets on the surface of GCE displayed high electrocatalytic activity towards NIC compared to the bare GCE. NIC determination was performed under the optimum conditions using 0.10 M of Na2SO4 as a supporting electrolyte with pH 8.0 at a scan rate of 100 mV/s using both cyclic voltammetry (CV) and differential pulse voltammetry (DPV). This electrochemical sensor showed an excellent result for NIC detection. The oxidation peak current increased linearly with a 6.5-245 µM of NIC with R2 = 0.9999. The limit of detection was 12.7 nM. The fabricated electrode provided satisfactory stability, reproducibility, and selectivity for NIC oxidation. The reliable GO/Nq/GCE sensor was successfully applied for detecting NIC in the tobacco product and a urine sample.

Development of New Azomethine Metal Chelates Derived from Isatin: DFT and Pharmaceutical Studies.

Through the condensation of isatin (indoline-2, 3-dione) and aniline in a 1:1 ratio, a Schiff base ligand was synthesized and characterized via (1H-NMR, mass, IR, UV-Vis) spectra. Elemental analyses, spectroscopy (1H-NMR, mass, UV-Vis), magnetic susceptibility, molar conductivity, mass spectra, scanning electron microscope (SEM), and thermal analysis have all been used to characterize a series of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) metal complexes derived from the titled ligand. The metal-to-ligand ratio is 1:1, according to the analytical data. The Schiff base ligand displayed bidentate behavior with NO coordination sites when it bonded to metal ions, as seen by the IR spectra. The magnetic moment measurement and UV-Vis spectral investigation showed the octahedral geometry of the Cr(III), Fe(III), Co(II), Ni(II), and Zn(II) complexes, whereas they suggested the tetrahedral geometry of the Mn(II), Cu(II), and Cd(II) complexes. The thermal analysis study confirmed the presence of both hydrated and coordinated water molecules in all the compounds, except for the Mn(II) complex, and showed that the complexes decomposed in three or five decomposition steps leaving the corresponding metal oxide as a residue. The ligand and its metal complexes' antibacterial efficacy were evaluated. The findings showed that the metal complexes had stronger antibacterial properties than the ligand alone. The ligand and its metal complexes' anticancer properties were also investigated. A DFT investigation is also reported to gather information regarding the electronic features of the ligand and its metal complexes. Finally, drug-likeness and ADME characteristics were also calculated as parameters.

Charge Transfer Complex of Neostigmine with 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone: Synthesis, Spectroscopic Characterization, Antimicrobial Activity, and Theoretical Study.

BACKGROUND: Electron donor-acceptor interactions are important molecular reactions for the activity of pharmacological compounds. The aim of the study is to develop a charge transfer (CT) complex: synthesis, characterization, antimicrobial activity, and theoretical study. METHOD AND RESULTS: A solid CT complex of neostigmine (NSG) with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) was synthesized and characterized by infrared spectra, NMR, and UV-visible spectroscopy. The results confirm the formation of a CT complex. The stability of the CT complex between NSG and DDQ in acetonitrile was determined in solution via spectrophotometric measurement, ie, by calculating the formation constant, molar extinction coefficient, and different spectroscopic parameters. The stoichiometry of the formed NSG-DDQ complex was determined using Job's method. The absorption band of the NSG-DDQ complex can be used for the quantification of NSG. CONCLUSION: The DFT geometry optimization of NSG, DDQ, and the CT complex and the UV comparative study of both theoretical and experimental structures are presented. The experimental results confirm the charge transfer structure. The bacterial study shows that the NSG-DDQ complex has good antibacterial activity against both Gram-positive and Gram-negative bacteria as well as antifungal activity against Candida albicans.

Bottleneck effect in three-dimensional turbulence simulations.

At numerical resolutions around 512(3) and above, three-dimensional energy spectra from turbulence simulations begin to show noticeably shallower spectra than k(-5/3) near the dissipation wave number ("bottleneck effect"). This effect is shown to be significantly weaker in one-dimensional spectra such as those obtained in wind tunnel turbulence. The difference can be understood in terms of the transformation between the one-dimensional and three-dimensional energy spectra under the assumption that the turbulent velocity field is isotropic. Transversal and longitudinal energy spectra are similar and can both accurately be computed from the full three-dimensional spectra. Second-order structure functions are less susceptible to the bottleneck effect and may be better suited for inferring the scaling exponent from numerical simulation data.

Self-similar scaling in decaying numerical turbulence.

Decaying turbulence is studied numerically using as initial condition a random flow whose shell-integrated energy spectrum increases with wave number k like k(q). Alternatively, initial conditions are generated from a driven turbulence simulation by simply stopping the driving. It is known that the dependence of the decaying energy spectrum on wave number, time, and viscosity can be collapsed onto a unique scaling function that depends only on two parameters. This is confirmed using three-dimensional simulations and the dependence of the scaling function on its two arguments is determined.