Investigation of novel benzimidazole-based indole/thiazole hybrids derivatives as effective anti-diabetics and anti-alzheimer's agents: Structure-activity relationship insight, in vitro and in silico approaches

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138592 - 138592

Опубликована: Май 10, 2024

Язык: Английский

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In Vitro Enzymatic and Computational Assessments of Pyrazole–Isatin and Pyrazole–Indole Conjugates as Anti-Diabetic, Anti-Arthritic, and Anti-Inflammatory Agents

Pharmaceutics, Год журнала: 2025, Номер 17(3), С. 293 - 293

Опубликована: Фев. 23, 2025

Background/Objectives: Recently, the prevalence of diseases such as diabetes, arthritis, and inflammatory diseases, along with their complications, has become a significant health problem. This is in addition to various biomedical applications pyrazole, isatin, indole derivatives. Accordingly, cooperation will continue between chemistry scientists, pharmaceutical human doctors produce hybrid compounds from pyrazole isatin or possessing biological activities anti-diabetic, anti-arthritic, anti-inflammatory agents. Methods: The two series pyrazole–isatin conjugates 12a–h pyrazole–indole 14a–d were prepared our previous works via direct reaction 5-amino-pyrazoles 10a–d N-alkyl 11a,b, 1H-indole-3-carbaldehyde (13), respectively, using previously reported procedure. potential agents assessed through estimated inhibition percentage (%) median inhibitory concentrations (IC50) methods described literature. Further, computational assessments toxic doses (the lethal dose, LD50), toxicity classes, drug-likeness model scores (DLMS), molecular lipophilicity (MLP) maps, polar surface area (PSA) topological (TPSA) values predicted available free websites. Results: vitro enzymatic assessment results showed that conjugate 14b possesses powerful against (i) α-amylase (% = 65.74 ± 0.23, IC50 4.21 0.03 µg/mL) α-glucosidase 55.49 2.76 0.01 µg/mL); (ii) protein denaturation enzyme 49.30 0.17) proteinase 46.55 an value 6.77 µg/mL; (iii) COX-1, COX-2, 5-LOX enzymes 5.44 0.03, 5.37 0.04, 7.52 which almost close indomethacin zileuton drugs. Also, lipophilic properties thus can cross cell membranes, effective for treatment; all possess TPSA more than 140 Å2 good intestinal absorption. Conclusions: synthesized works. these concluded studied results. In future, research team present vitro, vivo biological, hopefully obtain effectual anti-inflammatory.

Язык: Английский

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Identification of dual-target isoxazolidine-isatin hybrids with antidiabetic potential: Design, synthesis, in vitro and multiscale molecular modeling approaches

Heliyon, Год журнала: 2024, Номер 10(4), С. e25911 - e25911

Опубликована: Фев. 1, 2024

In the development of novel antidiabetic agents, a series isoxazolidine-isatin hybrids were designed, synthesized, and evaluated as dual α-amylase α-glucosidase inhibitors. The precise structures synthesized scaffolds characterized using different spectroscopic techniques elemental analysis. obtained results compared to those reference drug, acarbose (IC

Язык: Английский

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Untargeted metabolomics approach based on UPLC-ESI-QTOF-MS/MS and evaluation of Antioxidant and Cytotoxic Activities of Nepeta deflersiana Schweinf. ex Hedge Supported by Molecular Modeling and ADMET Analysis

Journal of Molecular Structure, Год журнала: 2025, Номер 1333, С. 141767 - 141767

Опубликована: Фев. 15, 2025

Язык: Английский

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Hydrazinecarboxamides: Comprehensive Review of Their Anticancer, Anticonvulsive, Anti-inflammatory, Enzyme Inhibition, Antioxidant and Other Activities

European Journal of Medicinal Chemistry, Год журнала: 2024, Номер 279, С. 116835 - 116835

Опубликована: Сен. 6, 2024

Язык: Английский

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Synthesis, optical properties, DNA, β-cyclodextrin interactions, and antioxidant evaluation of novel isoxazolidine derivative (ISoXD2): A multispectral and computational analysis

Heliyon, Год журнала: 2024, Номер 10(14), С. e34561 - e34561

Опубликована: Июль 1, 2024

ISoXD2 are well explored among versatile and outstanding class of pharmacophores for the preparation discovery drugs. Herein, electronic absorption emission spectra were investigated in three different solvents. The observed transition was attributed to π-π* with charge transfer character. Changes excited state shift peaks longer wavelengths as a result increasing solvent polarity, due interactions between molecule molecules surrounding it. Changing confirms its solvatochromic effect. UV–vis fluorescence analysis revealed that binds deoxyribonucleic acid (DNA) by intercalation mode, stoichiometric ratio 1:1.5. Moreover, intensity DNA bound ethidium bromide (EB) presence investigated. From this analysis, Stern-Volmer quenching constant (Ksv), rate (kq), binding (Kb) sites number (n) found be 5.654 × 103 M−1, 2.827 1011 M−1 s−1, 3.81 104 1.225, respectively. interaction β-CD through analysis. Kb determined 4.9 M−1. free radical-scavenging ability prepared ISoXD2, examined DPPH ABTS assays have shown good antioxidant activity. Furthermore, modeling study conducted explore their plausible mechanism support experimental results.

Язык: Английский

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Design, synthesis, biological evaluation, kinetic studies and molecular modeling of imidazo-isoxazole derivatives targeting both α-amylase and α-glucosidase inhibitors

Heliyon, Год журнала: 2024, Номер 10(20), С. e38376 - e38376

Опубликована: Сен. 24, 2024

Язык: Английский

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A DFT Study of Mechanism, Diastereoselectivity, and Solvent Effects on the 1,3-Dipolar Cycloaddition Reaction between N-Methyltrichloromethylnitrone and Maleimide Derivatives

Russian Journal of General Chemistry, Год журнала: 2024, Номер 94(6), С. 1375 - 1384

Опубликована: Июнь 1, 2024

Язык: Английский

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Substituted Bisbenzimidazole Derivatives as Multiple Targeting Agents to Treat Alzheimer's Disease, Diabetes, and Microbial Infections

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 140800 - 140800

Опубликована: Ноя. 1, 2024

Язык: Английский

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