Green synthesis and in vitro anticancer evaluation of 1,2-disubstituted benzimidazole derivatives

Results in Chemistry, Год журнала: 2025, Номер unknown, С. 102134 - 102134

Опубликована: Фев. 1, 2025

Язык: Английский

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New Benzothiazole‐Thiadiazole‐Based Ketones as Potential Antiviral and Anticancer Agents: Synthesis, DFT, and Molecular Docking Studies

Chemical Biology & Drug Design, Год журнала: 2025, Номер 105(2)

Опубликована: Фев. 1, 2025

ABSTRACT Various substituted benzothiazole‐thiadiazole‐based ketones 4a‐i and 6a‐c were synthesized characterized by the IR, NMR, MS spectral data. The DFT study of 4 6 displayed matched configurations their HOMO LUMO, with exception nitrophenyl derivatives, whose extended over entire molecule. Meanwhile, antiproliferative effectiveness produced was evaluated against diverse cell lines compared reference drug Erlotinib. exhibited variable inhibitory effects, for example, ketone 6a has most potent activity versus Panc‐1 (IC 50 = 9.34 ± 0.18 μM), whereas 4i showed proper HepG2 10.91 0.23 4a strong MCF‐7 cells 5.66 0.16 μM). Moreover, H5N1 antiviral efficacy assessed via a plaque reduction assay, using amantadine as drug. Ketones 2a , 4e 4g 100% inhibition, while lowest toxic concentration (TC 61 μg/μL). Furthermore, molecular docking results revealed that had highest binding score owing to several interactions amino acids 1JU6 residues. Finally, SwissADME analysis provides key insights into pharmacokinetic properties.

Язык: Английский

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In silico evaluation of the pharmacological potential of a series of 5- arylidene derivatives of 3-(benzo[d]thiazol-2-ylamino)-2-thioxothiazolidin-4-one

Ukrainian Scientific Medical Youth Journal, Год журнала: 2025, Номер 152(1), С. 161 - 168

Опубликована: Фев. 25, 2025

to develop new ligands capable of specifically targeting a biological target, researchers need knowledge about potential targets. Over the past decades, rapid development cheminformatics has contributed acceleration this process, which led emergence appropriate software. In silico tools, based on chemical structure molecule, can predict possible affinity ligand specific biomolecular target with high accuracy. The broad spectrum activity rhodanine and benzothiazole long been known. Considering pharmacological these heterocycles, we decided investigate influence an arylidene moiety introduced into 5th position basic heterocyclic scaffold benzothiazole-substituted rhodanines. Using one freely available web servers, conducted targeted search for therapeutic targets 5-arylidene-substituted derivatives in 3rd heterocycle. Through SuperPred 3.0 program, studied series 5-arylidene 3-(benzo[d]thiazol-2-ylamino)-2-thioxothiazolidin-4-one. According prediction results, all molecules are promising. series, their structure, similar drugs from various ATC classes characterized by probability interaction multiple Based results SAR analysis, it be concluded that different aryl substituents have varying impacts inhibitory compounds against demonstrated antitumor activity. common predicted our highest binding scores model accuracy Aldose reductase, Cathepsin D Transcription intermediary factor 1-alpha. indicators were observed 3 (97.49% 1-alpha), 5 (98.42% reductase), 9 (98.39% D). models is sufficiently high, amounting 95.56%, 92.38%, 98.95%, respectively. obtained predominant effect antitumor. molecular compound 7 most existing agents, while levels specified (>90%) 8, 10, 2, ranging 92.38% 98.95%. When attempting identify certain structure–activity relationships, was determined plays crucial role revealing effects ensuring impact relevant protein higher than core compound; however, data require further experimental validation.

Язык: Английский

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Indole-Benzothiazole-1,2,3-Triazole Hybrids: Synthesis, Characterization, antimicrobial evaluation and Multi-Faceted Computational Analysis

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142214 - 142214

Опубликована: Март 1, 2025

Язык: Английский

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Microwave-Assisted Synthesis and computational studies of Benzothiazole clubbed 1-thia-4-azaspiro[4,4]nonan-3-one derivatives as anti-cancer, anti-microbial and anti-oxidant agent

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141738 - 141738

Опубликована: Фев. 1, 2025

Язык: Английский

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Improved performance of a new benzothiazole derivative in the inhibition of corrosion of carbon steel in a sulfuric acid medium

Canadian Metallurgical Quarterly, Год журнала: 2025, Номер unknown, С. 1 - 18

Опубликована: Март 24, 2025

Язык: Английский

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Heterocycles and a Sorbicillinoid from the Coral-Derived Fungus Penicillium chrysogenum

Marine Drugs, Год журнала: 2024, Номер 22(11), С. 517 - 517

Опубликована: Ноя. 15, 2024

A detailed chemical study of the culture a coral-derived fungus

Язык: Английский

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Synthesis and Cytostatic Activity of Substituted Derivatives of Sodium 1-Amino-2-cyano-1,6-dioxo-4-{[3-(ethoxycarbonyl)thiophen-2-yl]amino}hexa-2,4-dien-3-olates

Russian Journal of General Chemistry, Год журнала: 2024, Номер 94(12), С. 3140 - 3148

Опубликована: Дек. 1, 2024

Язык: Английский

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