(E)-N-(3-chlorophenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine: X-Ray, DFT, ADMET, Boiled-Egg Model, Druggability, Bioavailabilty, and Human Cyclophilin D (CypD) Inhibitory Activity

Journal of Molecular Structure（2022）

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摘要

•A schiff base compound was synthesized and characterized.•NLO, FMOs, MEP, and vibration properties were calculated by the DFT method.•Some biological activity properties (ADMET, BBB penetration, GI absorption, druggability) were investigated.•Docking experiments were performed.

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关键词

Dft,Admet,Schiff base,Biological properties,Molecular docking

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