Discovery of pyrazoline analogs as multi-targeting cholinesterase, β-secretase and Aβ aggregation inhibitors through lead optimization strategy

International Journal of Biological Macromolecules, Год журнала: 2025, Номер unknown, С. 140436 - 140436

Опубликована: Янв. 1, 2025

Язык: Английский

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Comprehensive In Vitro and Molecular Docking Analysis of Antioxidant and Antimicrobial Properties of Salvia officinalis L. Extracts and Essential Oils

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141621 - 141621

Опубликована: Янв. 1, 2025

Язык: Английский

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Dual-Target Inhibitors Based on Acetylcholinesterase: Novel Agents for Alzheimer's Disease

European Journal of Medicinal Chemistry, Год журнала: 2024, Номер 279, С. 116810 - 116810

Опубликована: Сен. 4, 2024

Язык: Английский

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Novel benzenesulfonamides containing dual triazole moiety with selective carbonic anhydrase inhibition and anticancer activity

RSC Medicinal Chemistry, Год журнала: 2024, Номер unknown

Опубликована: Янв. 1, 2024

A series of sulfonamides incorporating a 1,2,3-triazolyloxime substituted 1,2,3-triazolyl moiety were conceptualized and synthesized as human carbonic anhydrase (

Язык: Английский

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Discovery of a novel nanomolar angiotensin-I converting enzyme inhibitory peptide with unusual binding mechanisms derived from Chlorella pyrenoidosa

International Journal of Biological Macromolecules, Год журнала: 2024, Номер 280, С. 135873 - 135873

Опубликована: Сен. 20, 2024

Язык: Английский

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Comparative analysis of biodesulfurization of dibenzothiophene (DBT) and 4,6-dimethyl dibenzothiophene (4,6-DMDBT) by 4S pathway using molecular simulations

Preparative Biochemistry & Biotechnology, Год журнала: 2025, Номер unknown, С. 1 - 17

Опубликована: Янв. 3, 2025

In this paper, we have analyzed biodesulfurization of dibenzothiophene (DBT) and 4,6-dibenzothiophene (4,6-DMDBT) by 4S metabolic pathway using molecular simulations. Docking analysis revealed lower binding energies inhibition constants (Ki) for 4,6-DMDBT its intermediates with DSZ enzymes than DBT intermediates. The complexes substrate metabolites had higher stability owing to RMSF values apoprotein. docking affinity the inhibitors HBPS HBP (for DBT) DMHBPS DMHBP 4,6-DMDBT) toward enzyme due negative energies. Molecular dynamics simulations showed several enzyme–inhibitor complexes. inhibitory effect on DSZC (Ki = 1.53 µM) DSZB 3.87 was most marked. moderate Ki 6.36 7.93 µM, respectively. DSZA insignificant high 53.6 µM. summary, enzyme–substrate strong (due very low Ki) contribute slower as compared DBT.

Язык: Английский

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Promising thiazolidinedione-thiazole based multi-target and neuroprotective hybrids for Alzheimer’s disease: Design, synthesis, in-vitro, in-vivo and in-silico studies

European Journal of Medicinal Chemistry, Год журнала: 2025, Номер 287, С. 117327 - 117327

Опубликована: Фев. 3, 2025

Язык: Английский

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Isolation, bioactivity and molecular docking of stilbene acetylcholinesterase inhibitors from Arundina graminifolia (D. Don) Hochr.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141745 - 141745

Опубликована: Фев. 1, 2025

Язык: Английский

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Suppression of Alzheimer's disease by Agaricus sinodeliciosus var. Chaidam exopolysaccharide with amyloid-β clearance activity via gut microbiota-metabolite regulation

International Journal of Biological Macromolecules, Год журнала: 2025, Номер 305, С. 141048 - 141048

Опубликована: Фев. 13, 2025

Язык: Английский

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Synthesis of Eu, Sm and Dy metal-organic framework nanosheets based on pyridyl carboxylic acid and their cytotoxic mechanism in vitro

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141853 - 141853

Опубликована: Фев. 1, 2025

Язык: Английский

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