A novel, rapid and eco-sustainable approach for the synthesis of novel benzothiazole derivatives as potent urease inhibitors: biological assay, molecular docking, dynamic simulation, DFT and ADMET studies

JOURNAL OF MOLECULAR STRUCTURE(2023)

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摘要
•A green strategy has been applied to synthesize novel benzothiazole compounds benzothiazole.•Antiurease activity revealed a promising results compared with thiourea as the standard urease inhibitor.•Molecular modeling studies highlight the potential of benzothiazole derivatives as inhibitors of urease.
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关键词
Benzothiazole,Microwave irradiations,Catalyst-free,Solvent-free,Urease inhibitor,Molecular docking,Molecular dynamic,DFT,ADMET
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