Crystal structure, physicochemical, DFT, optical, keto-enol tautomerization, docking, and anti-diabetic studies of (Z)-pyrazol β-keto-enol derivative

Said Tighadouini,Othmane Roby,Salma Mortada,Zouhair Lakbaibi,Smaail Radi,Anas Al-Ali,My El Abbes Faouzi,Marilena Ferbinteanu,Yann Garcia,Nabil Al-Zaqri,Abdelkader Zarrouk,Ismail Warad

Journal of Molecular Structure（2022）

引用 12|浏览8

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摘要

•Novel (Z)-pyrazol β-keto-enol tautomer derivative was prepared and characterized by XRD and other spectra.•Exp. data were successfully explained based on HSA, NCI and DFT-computational calculations.•The Exp. enol↔ diketone tautomerism was supported by DFT intramolecular single proton transfer mechanism.•The title compound exhibited a potent inhibitory activity α-glucosidase enzyme.

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关键词

β-keto-enol,α-glucosidase,Docking,DFT,Thermal,XRD

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