5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Journal of Molecular Structure(2021)

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摘要
•DD1 was synthesized and characterized by IR, NMR, UV-vis and X-ray diffraction.•DD1 presents a higher solvation energy value in aqueous solution than in DMSO.•The imidazole ring plays a very important role in the properties of DD1.•NBO and AIM analyses support the intra-molecular O15-H16•••N17 bonds.•Molecular docking shows that DD1 can be a potential antiviral against SARS-CoV-2.
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关键词
Quinoline,X-ray,DFT,Hirshfeld surface analysis,Molecular docking,Coronavirus
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