Synergistic effects of a copper–cobalt–nitroisophthalic acid/neodymium oxide composite on the electrochemical performance of hybrid supercapacitors

Hybrid supercapacitors can produce extraordinary advances in specific power and energy to display better electrochemical performance and better cyclic stability. Amalgamating metal oxides with metal–organic frameworks endows the prepared composites with unique properties and advantageous possibilities for enhancing the electrochemical capabilities. The present study focused on the synergistic effects of the CuCo(5-NIPA)–Nd2O3 composite. Employing a half-cell configuration, we conducted a comprehensive electrochemical analysis of CuCo(5-NIPA), Nd2O3, and their composite. Owing to the best performance of the composite, the hybrid device prepared from CuCo(5-NIPA)–Nd2O3 and activated carbon demonstrated a specific capacity of 467.5 C g−1 at a scan rate of 3 mV s−1, as well as a phenomenal energy and power density of 109.68 W h kg−1 and 4507 W kg−1, respectively. Afterwards, semi-empirical techniques and models were used to investigate the capacitive and diffusive mechanisms, providing important insights into the unique properties of battery–supercapacitor hybrids. These findings highlight the enhanced performance of the CuCo(5-NIPA)–Nd2O3 composite, establishing it as a unique and intriguing candidate for applications requiring the merging of battery and supercapacitor technologies

Simultaneous determination of monosaccharides and oligosaccharides in dates using liquid chromatography-electrospray ionization mass spectrometry

a b s t r a c t Ultra performance liquid chromatography coupled to mass spectrometry was used for the simultaneous separation and determination of reducing monosaccharides (fructose and glucose), a non-reducing disaccharide (sucrose) and oligosaccharides (kestose and nystose) in HILIC mode. The chromatographic separation of all saccharides was performed on a BEH amide column using an acetonitrile-water gradient elution. The detection was carried out using selected ion recording (SIR) acquisition mode. The validation of the proposed method showed that the limit of detection and limit of quantification values for the five analyzed compounds were in the range of 0.25-0.69 lg/mL and 0.82-3.58 lg/mL, respectively; while the response was linear in the range of 1-50 lg/mL. The developed method showed potential usefulness for a rapid and sensitive analysis of underivatized saccharides and was used for determination of sugars in three date samples (Sefri, Mabroom, Ghassab) which were soxhlet extracted by ethanol

De novo design based identification of potential HIV-1 integrase inhibitors: A pharmacoinformatics study

In the present study, pharmacoinformatics paradigms include receptor-based de novo design, virtual screening through molecular docking and molecular dynamics (MD) simulation are implemented to identify novel and promising HIV-1 integrase inhibitors. The de novodrug/ligand/molecule design is a powerful and effective approach to design a large number of novel and structurally diverse compounds with the required pharmacological profiles. A crystal structure of HIV-1 integrase bound with standard inhibitor BI-224436 is used and a set of 80000 compounds through the de novo approach in LigBuilder is designed. Initially, a number of criteria including molecular docking, in-silico toxicity and pharmacokinetics profile assessments are implied to reduce the chemical space. Finally, four de novo designed molecules are proposed as potential HIV-1 integrase inhibitors based on comparative analyses. Notably, strong binding interactions have been identified between a few newly identified catalytic amino acid residues and proposed HIV-1 integrase inhibitors. For evaluation of the dynamic stability of the protein-ligand complexes, a number of parameters are explored from the 100 ns MD simulation study. The MD simulation study suggested that proposed molecules efficiently retained their molecular interaction and structural integrity inside the HIV-1 integrase. The binding free energy is calculated through the Molecular Mechanics Poisson-Boltzmann Surface Area (MM-PBSA) approach for all complexes and it also explains their thermodynamic stability. Hence, proposed molecules through de novo design might be critical to inhibiting the HIV-1 integrase

Structure-based identification of galectin-1 selective modulators in dietary food polyphenols : a pharmacoinformatics approach

In this study, a set of dietary polyphenols was comprehensively studied for the selective identification of the potential inhibitors/modulators for galectin-1. Galectin-1 is a potent prognostic indicator of tumor progression and a highly regarded therapeutic target for various pathological conditions. This indicator is composed of a highly conserved carbohydrate recognition domain (CRD) that accounts for the binding affinity of β-galactosides. Although some small molecules have been identified as galectin-1 inhibitors/modulators, there are limited studies on the identification of novel compounds against this attractive therapeutic target. The extensive computational techniques include potential drug binding site recognition on galectin-1, binding affinity predictions of ~ 500 polyphenols, molecular docking, and dynamic simulations of galectin-1 with selective dietary polyphenol modulators, followed by the estimation of binding free energy for the identification of dietary polyphenol-based galectin-1 modulators. Initially, a deep neural network-based algorithm was utilized for the prediction of the druggable binding site and binding affinity. Thereafter, the intermolecular interactions of the polyphenol compounds with galectin-1 were critically explored through the extra-precision docking technique. Further, the stability of the interaction was evaluated through the conventional atomistic 100 ns dynamic simulation study. The docking analyses indicated the high interaction affinity of different amino acids at the CRD region of galectin-1 with the proposed five polyphenols. Strong and consistent interaction stability was suggested from the simulation trajectories of the selected dietary polyphenol under the dynamic conditions. Also, the conserved residue (His44, Asn46, Arg48, Val59, Asn61, Trp68, Glu71, and Arg73) associations suggest high affinity and selectivity of polyphenols toward galectin-1 protein.The Deanship of Scientific Research at Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia, through the Research Groups Program Grant No. (RGP-1440–0021).https://link.springer.com/journal/11030hj2023Chemical Patholog

Structure-based screening of DNA GyraseB inhibitors for therapeutic applications in tuberculosis : a pharmacoinformatics study

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (MTB) and considered as serious public health concern worldwide which kills approximately five thousand people every day. Therefore, TB drug development efforts are in gigantic need for identification of new potential chemical agents to eradicate TB from the society. The bacterial DNA gyrase B (GyrB) protein as an experimentally widely accepted effective drug target for the development of TB chemotherapeutics. In the present study, advanced pharmacoinformatics approaches were used to screen the Mcule database against the GyrB protein. Based on a number of chemometric parameters, five molecules were found to be crucial to inhibit the GyrB. A number of molecular binding interactions between the proposed inhibitors and important active site residues of GyrB were observed. The predicted drug-likeness properties of all molecules were indicated that compounds possess characteristics to be the drug-like candidates. The dynamic nature of each molecule was explored through the molecular dynamics (MD) simulation study. Various analyzing parameters from MD simulation trajectory have suggested rationality of the molecules to be potential GyrB inhibitor. Moreover, the binding free energy was calculated from the entire MD simulation trajectories highlighted greater binding free energy values for all newly identified compounds also substantiated the strong binding affection towards the GyrB in comparison to the novobiocin. Therefore, the proposed molecules might be considered as potential anti-TB chemical agents for future drug discovery purposes subjected to experimental validation.The Researchers Supporting Project through King Saud University, Riyadh, Saudi Arabia.http://link.springer.com/journal/12010hj2021Chemical Patholog

Method for the fast determination of bromate, nitrate and nitrite by ultra performance liquid chromatography–mass spectrometry and their monitoring in Saudi Arabian drinking water with chemometric data treatment

A rapid, sensitive and precise method for the determination of bromate (BrO3(-)), nitrate (NO3(-)) and nitrite (NO2(-)) in drinking water was developed with Ultra performance Liquid Chromatography-Mass Spectrometry (UPLC-ESI/MS). The elution of BrO3(-), NO3(-) and NO2(-) was attained in less than two minutes in a reverse phase column. Quality parameters of the method were established; run-to-run and day-to-day precisions were <3% when analysing standards at 10µgL(-1). The limit of detection was 0.04µg NO2(-)L(-1) and 0.03µgL(-1) for both NO3(-)and BrO3(-). The developed UPLC-ESI/MS method was used to quantify these anions in metropolitan water from Saudi Arabia (Jeddah, Dammam and Riyadh areas) and commercial bottled water (from well or unknown source) after mere filtration steps. The quantified levels of NO3(-) were not found to pose a risk. In contrast, BrO3(-) was found above the maximum contaminant level established by the US Environmental Protection Agency in 25% and 33% of the bottled and metropolitan waters, respectively. NO2(-) was found at higher concentrations than the aforementioned limits in 70% and 92% of the bottled and metropolitan water samples, respectively. Therefore, remediation measures or improvements in the disinfection treatments are required. The concentrations of BrO3(-), NO3(-) and NO2(-) were mapped with Principal Component analysis (PCA), which differentiated metropolitan water from bottled water through the concentrations of BrO3(-) and NO3(-) mainly. Furthermore, it was possible to discriminate between well water; blend of well water and desalinated water; and desalinated water. The point or source (region) was found to not be distinctive

Pharmacoinformatics-based identification of anti-bacterial catalase-peroxidase enzyme inhibitors

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (Mtb). In the present age, due to the rapid increase in antibiotic resistance worldwide, TB has become a major threat to human life. Regardless of significant efforts have been inclined to improve the healthcare systems for improving diagnosis, treatment, and anticipatory measures controlling TB is challenging. To date, there are no such therapeutic chemical agents available to fight or control the bacterial drug-resistance. The catalase-peroxidase enzyme (katG) which encoded by the katG gene of Mtb is most frequently getting mutated and hence promotes Isoniazid resistance by diminishing the normal activity of katG enzyme. In the current study, an effort has been intended to find novel and therapeutically active antibacterial chemical compounds through pharmacoinformatics methodologies. Initially, the five mutant katG were generated by making mutation of Ser315 by Thr, Ile, Arg, Asn, and Gly followed by structural optimizations. About eight thousand small molecules were collected from the Asinex antibacterial library. All molecules were docked to active site of five mutant katG and wild type katG. To narrow down the chemical space several criteria were imposed including, screening for highest binding affinity towards katG proteins, compounds satisfying various criterion of drug-likeliness properties like Lipinski’s rule of five (RO5), Veber’s rule, absorption, distribution, metabolism, and excretion (ADME) profile, and synthetic accessibility. Finally, five molecules were found to be important antibacterial katG inhibitors. All the analyzed parameters suggested that selected molecules are promising in nature. Binding interactions analysis revealed that proposed molecules are efficient enough to form a number of strong binding interactions with katG proteins. Dynamic behavior of the proposed molecules with katG protein was evaluated through 100 ns molecular dynamics (MD) simulation study. Parameters calculated from the MD simulation trajectories adjudged that all molecules can form stable complexes with katG. High binding free energy of all proposed molecules definitely suggested strong affection towards the katG. Hence, it can be concluded that proposed molecules might be used as antibacterial chemical component subjected to experimental validation.The Deanship of Scientific Research at Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia through the Fast-track Research Funding Program.https://www.elsevier.com/locate/cbac2020-12-01hj2019Chemical Patholog

Heavy Metal Ions Removal from Aqueous Solutions by Treated Ajwa Date Pits: Kinetic, Isotherm, and Thermodynamic Approach

In the current study we prepared cost-effective adsorbents based on ajwa date pits to remove Cu(II) ions from aqueous medium. Adsorbents were studied using scanning electron microscopy (SEM), FT-IR, and Brunauer-Emmett-Teller (BET) methods to characterize the surface functionalities, morphology, pore size, and particle size. The concentration of Cu(II) ions in the studied samples was determined by atomic adsorption spectrometry technique (AAS). Adsorption method was performed sequentially in a batch system followed by optimization by studying the numerous conditions, for instance the initial amounts of Cu(II) ions, dosages of the adsorbent, contact time, and pH of the solution. The ideal pH observed for maximum adsorption capacity was ~6.5. Langmuir and Freundlich isotherm models correctly predicted the investigation results, with the maximum monolayer adsorption capacities for Cu(II) ions at 328 K being 1428.57 mg/g (treated ajwa date pits, TADP) and 1111.1 mg/g for as produced ajwa date pits (ADP). It was revealed that TADP possess greater adsorption capability than ADP. Recovery investigations revealed that the saturated adsorbents eluted the maximum metal with 0.1 M HCl. Cu(II) ions adsorption was observed to be reduced by 80&ndash;89% after the second regeneration cycle. For the raw and chemically processed ajwa date pits adsorbent, the Langmuir model performed significantly better than the Freundlich model. The results demonstrated that the adsorbent made from ajwa date pits could be an economical and environmentally friendly alternative for removing Cu(II) ion pollutant from aqueous media

The Conversion of Waste Biomass into Carbon-Supported Iron Catalyst for Syngas to Clean Liquid Fuel Production

Syngas has been utilized in the production of chemicals and fuels, as well as in the creation of electricity. Feedstock impurities, such as nitrogen, sulfur, chlorine, and ash, in syngas have a negative impact on downstream processes. Fischer–Tropsch synthesis is a process that relies heavily on temperature to increase the production of liquid fuels (FTS). In this study, waste biomass converted into activated carbon and then a carbon-supported iron-based catalyst was prepared. The catalyst at 200 °C and 350 °C was used to investigate the influence of temperature on the subsequent application of syngas to liquid fuels. Potassium (K) was used as a structural promoter in the Fe-C catalyst to boost catalyst activity and structural stability (Fe-C-K). Low temperatures (200 °C) cause 60% and 80% of diesel generation, respectively, without and with potassium promoter. At high temperatures (350 °C), the amount of gasoline produced is 36% without potassium promoter, and 72% with promoter. Iron carbon-supported catalysts with potassium promoter increase gasoline conversion from 36.4% (Fe-C) to 72.5% (Fe-C-K), and diesel conversion from 60.8% (Fe-C) to 80.0% (Fe-C-K). As seen by SEM pictures, iron particles with potassium promoter were found to be equally distributed on the surface of activated carbon