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3‐methyl‐4‐(hetero)arylmethylidene isoxazole‐5(4H)‐one derivatives (4a‐r) derivatives (4a‐r) were synthesized by the multi‐component reactions. The multi‐component reactions (MCRs) of hydroxylamine hydrochloride, ethyl acetoacetate and aromatic/ heteroaromatic aldehyde catalyzed by novel Glutamic acid (Glu) as a biodegradable and eco‐friendly organocatalyst in ethanol on oil bath stirring at 60 °C. The final product homogeneity was examined by various spectroscopic techniques. In this work prepared compounds 4 q and 4 r are novel derivatives. The molecular dynamics of total energy and energy gap was calculated using DFT/B3LYP/6–31G (dp) method. The selected derivatives (4 l–r) screened against in vitro MCF‐7 breast cancer cell line by MTT assay, derivatives 4 l and 4 o displayed very good activity with IC50 of 6.57±2.31, and 21.93±1.34 as compared to doxorubicin of IC50 (3.69±0.17). Molecular docking studies were performed to evaluate interaction of PDB id: 1 M17 with led molecules of MCF‐7. Later, 1 M17 and 4 l underwent 200 ns molecular dynamics and simulation within physiological conditions, the outcomes showed that during the simulation, the ligand stayed in the same form. Further, the selected derivatives drug like computed using swissADME, and derivatives 4 l–r obeyed rule of Lipinski's. Furthermore, selected derivatives tested for electrochemical behavior using cyclic voltammetry, and compound 4 l and 4 q showed strong oxidation and reduction potential, thus these derivatives can present better antioxidant properties. [ABSTRACT FROM AUTHOR]

Objective: This study aimed to compare the effects of β-sitosterol nanoparticles (BETNs) and β-sitosterol (BET) on cognitive impairment, oxidative stress, and inflammation in a myocardial infarction (MI) rat model using in silico and in vivo methods. Methods: β-Sitosterol (BET) and myeloperoxidase (MPO) ligand-receptor binding affinities were evaluated using Autodock Vina for docking and Gromacs for dynamics simulations. BET nanoparticles, prepared via solvent evaporation, had their size confirmed by a nanoparticle analyzer. ISO-induced cognitive impairment in rats was assessed through Morris water maze and Cook's pole climbing tests. Oxidative stress, inflammation, and cardiac injury were evaluated by measuring GSH, SOD, MDA, MPO, CkMB, LDH, lipid profiles, and ECGs. Histopathology of the CA1 hippocampus and myocardial tissue was performed using H&E staining. Results: In silico analyses revealed strong binding affinities between BET and MPO, suggesting BET's potential anti-inflammatory effect. BETN (119.6 ± 42.6 nm; PDI: 0.809) significantly improved MI-induced cognitive dysfunction in rats (p < 0.001 ***), increased hippocampal GSH (p < 0.01 **) and SOD (p < 0.01 **) levels, and decreased hippocampal MDA (p < 0.05 *) and MPO levels (p < 0.01 **). BETNs also elevated cardiac GSH (p < 0.01 **) and SOD (p < 0.01 **) levels and reduced cardiac MPO (p < 0.01 **), CkMB (p < 0.001 **) and LDH (p < 0.001 **) levels. It restored lipid profiles, normalized ECG patterns, and improved histology in the hippocampal CA1 region and myocardium. Conclusions: Compared with BET treatment, BETNs were more effective in improving cognitive impairment, oxidative damage, and inflammation in MI rats, suggesting its potential in treating cognitive dysfunction and associated pathological changes in MI. [ABSTRACT FROM AUTHOR]

The present study harnesses fluorescence quenching between a nonfluorescent aniline and fluorophore 2-acetyl-3 H -benzo[ f ]chromen-3-one [2AHBC] in binary solvent mixtures of acetonitrile and 1,4-dioxane at room temperature and explores the fluorophore as an antimicrobial material. Our findings throw light on the key performance of organic molecules in the medicinal and pharmaceutical fields, which are considered as the most leading drives in therapeutic applications. In view of that, fluorescence quenching data have been interpreted by various quenching models. This demonstrates that the sphere of action holds very well in the present work and also confirms the presence of static quenching reactions. Additionally, the fluorophore was first investigated for druglike activity with the help of in silico tools, and then it was investigated for antimicrobial activity through bioinformatics tools, which has shown promising insights., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)