Structural and spectroscopic analysis, solvent effect on the molecular properties and molecular docking of trans-2-(4-(dimethylamino) styryl)-benzothiazole

Rui Chen,Qiuyue Li,Kai Xu,Tianhua Wang,Jinkang Ma,Lifeng Cao,Bing Teng,Haitao Wu

Chemical Physics Letters（2023）

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摘要

•The experimental and theoretical FT-IR, FT-Raman spectra are performed to the structural characterization.•Thermodynamical properties and NCI interactions are studies.•The DFT and TD-DFT methods are used to investigate the effect of different solvents on the molecular properties.•Molecular docking study shows DMASBT may be a potential inhibitor of human folate receptors (4LRH).

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关键词

DMASBT,Spectroscopic,Molecular properties,Solvent effect,Density functional theory,Molecular docking

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