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A composite of NiCo2O4 modified electrocatalyst is prepared to enhance the ethylene glycol electrooxidation. Chitosan matrix is used to improve the activity and adsorption ability of the surface to enhance ethylene glycol conversion. A Comparative study is investigated between pristine NiCo2O4 and Chitosan-modified spinel oxide to evaluate the synergistic effect between spinel oxide and chitosan. The composite is studied in an alkaline solution using electrochemistry techniques. The electrochemical activity towards ethylene glycol electrooxidation is studied as a function of anodic oxidation current density. Thus, the oxidation current values for NiCo2O4 and NiCo2O4@Chitosan in 1.0 M EG and 1.0 M KOH are 36 and 42 mA cm−2, respectively. The long-term stability of the electrode is measured by constant potential chronoamperometry. Kinetic parameters like diffusion coefficient, Tafel slope, surface coverage, and transfer coefficient are calculated. The density-functional theory estimates the adsorption of small molecules like ethylene glycol, urea, and carbon monoxide. The adsorption energy is studied on the top site of Ni and Co atoms of NiCo2O4. Forcite model is used to study the interaction between spinel oxide and chitosan. The energy calculation assumes that chitosan is adsorbed on the spinel oxide surface and enhances chitosan's ability for the adsorption of small molecules.

A novel series of α-cyano indolylchalcones was prepared, and their chemical structures were confirmed based on the different spectral data. Among them, compound 7f was observed to be the most effective bioactive chalcone with distinguished potency and selectivity against colorectal carcinoma (HCT116) with IC50 value (6.76 µg/mL) relative to the positive control (5 FU) (77.15 µg/mL). In a preliminary action study, the acrylonitrile chalcone 7f was found to enhance apoptotic action via different mechanisms like inhibition of some anti-apoptotic protein expression, regulation of some apoptotic proteins, production of caspases, and cell cycle arrest. All mechanisms suggested that compound 7f could act as a professional chemotherapeutic agent. Also, a molecular docking study was achieved on some selected proteins implicated in cancer (Caspase 9, XIAP, P53 mutant Y220C, and MDM2) which showed variable interactions with compound 7f with good Gibbs free energy scores.

Abstract Novel benzenesulfonamide derivatives linked to diverse functionalized thiouracils through a flexible N-ethyl acetamide linker were designed and synthesized as carbonic anhydrase (CA) inhibitors. The synthesized candidates demonstrated a potent inhibitory activity against four different CA isoforms in the nanomolar range. Compound 10d showed more than twofold higher potency than the reference AAZ against CA II with Ki of 5.65 and 12?nM, respectively. Moreover, compounds 10d and 20 revealed potent activity against CA IX with Ki of 18.1 and 14.2?nM, respectively. In addition, 10c, 10d, 11b, 11c, and 20 demonstrated high potency against the CA XII isozyme with a Ki range of 4.18?4.8?nM. Most of the synthesized derivatives displayed preferential selectivity toward the CA IX and CA XII isoforms over CA I and CA II. Compounds 11a and 20 exhibited favorable selectivity toward CA IX over CA II with a selectivity index (SI) of 14.36 and 16.62, respectively, and toward CA XII over CA II with SI of 71.01 and 51.19, respectively. Molecular docking simulations showed that the synthesized conjugates adopted comparable binding modes in the CA I, CA II, CA IX, and CA XII isoforms, involving the deep fitting of the sulfonamide moiety in the base of the CA active site via chelation of the Zn2+ ion and H-bond interaction with the key amino acids Thr199 and/or Thr200. Moreover, the N-ethyl acetamide flexible linker enables the substituted thiouracils and fused thiouracil tail to achieve multiple interactions with the surrounding hydrophobic and hydrophilic regions.

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The human coronavirus, SARS-CoV-2, had a negative impact on both the economy and human health, and the emerging resistant variants are an ongoing threat. One essential protein to target to prevent virus replication is the viral RNA-dependent RNA polymerase (RdRp). Sofosbuvir, a uridine nucleotide analog that potently inhibits viral polymerase, has been found to help treat SARS-CoV-2 patients. This work combines molecular docking and dynamics simulation (MDS) to test 14 sofosbuvir-based modifications against SARS-CoV-2 RdRp. The results reveal comparable (slightly better) average binding affinity of five modifications (compounds 3, 4, 11, 12, and 14) to the parent molecule, sofosbuvir. Compounds 3 and 4 show the best average binding affinities against SARS-CoV-2 RdRp (− 16.28 ± 5.69 and − 16.25 ± 5.78 kcal/mol average binding energy compared to − 16.20 ± 6.35 kcal/mol for sofosbuvir) calculated by Molecular Mechanics Generalized Born Surface Area (MM-GBSA) after MDS. The present study proposes compounds 3 and 4 as potential SARS-CoV-2 RdRp blockers, although this has yet to be proven experimentally. © 2023, The Author(s).

The human coronavirus, SARS-CoV-2, had a negative impact on both the economy and human health, and the emerging resistant variants are an ongoing threat. One essential protein to target to prevent virus replication is the viral RNA-dependent RNA polymerase (RdRp). Sofosbuvir, a uridine nucleotide analog that potently inhibits viral polymerase, has been found to help treat SARS-CoV-2 patients. This work combines molecular docking and dynamics simulation (MDS) to test 14 sofosbuvir-based modifications against SARS-CoV-2 RdRp. The results reveal comparable (slightly better) average binding affinity of five modifications (compounds 3, 4, 11, 12, and 14) to the parent molecule, sofosbuvir. Compounds 3 and 4 show the best average binding affinities against SARS-CoV-2 RdRp (− 16.28 ± 5.69 and − 16.25 ± 5.78 kcal/mol average binding energy compared to − 16.20 ± 6.35 kcal/mol for sofosbuvir) calculated by Molecular Mechanics Generalized Born Surface Area (MM-GBSA) after MDS. The present study proposes compounds 3 and 4 as potential SARS-CoV-2 RdRp blockers, although this has yet to be proven experimentally.

In rapidly expanding isolated microgrids (IMGs), load frequency control (LFC) should ensure optimal power quality for end users. In particular, renewable energy sources (RES) require robust and intelligently designed LFC systems for their stochastic nature. This study presents a novel single-loop controller that combines a fractional order-proportional beside a tilt integral derivative with fractional order (FPTID) to improve the LFC of multi-source IMGs. Diesel generators, fuel cells, battery storage devices, and RES (solar and wind power generation) are included in the evaluated IMG. Recent geometric mean optimization adjusts FPTID controller parameters. Extensive MATLAB/Simulink simulations reveal that the FPTID controller outperforms numerous previously published controllers regarding the minimum error criteria, undershoots/overshoots/settling times, and frequency deviation in response to load and RES variations.

In rapidly expanding isolated microgrids (IMGs), load frequency control (LFC) should ensure optimal power
quality for end users. In particular, renewable energy sources (RES) require robust and intelligently designed LFC systems for their stochastic nature. This study presents a novel single-loop
controller that combines a fractional order-proportional beside a tilt integral derivative with fractional order (FPTID) to improve the LFC of multi-source IMGs. Diesel generators, fuel cells, battery storage devices, and RES (solar and wind power generation) are included in the evaluated IMG. Recent geometric mean optimization adjusts FPTID controller parameters. Extensive MATLAB/Simulink simulations reveal that the FPTID controller outperforms numerous previously published controllers regarding the minimum error criteria, undershoots/overshoots/settling times, and frequency deviation in response to load and RES variations.