Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [b] [1,4] dioxin-6-yl) (1H-indol-1-yl) methyl) phenol compound

Authors : Yeliz ULAŞ

Pages : 133-140

Doi:10.32571/ijct.943786

View : 46 | Download : 10

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :Synthesis of an alkylaminophenol compound used as a drug active material was carried out and the structural analysis of the compound was investigated experimentally and theoretically. For theoretical calculations, DFT / B3LYP method and 6-311 ++ G insert ignore into journalissuearticles values(d, p); set were used. Many properties of the compound; Spectral data, bond length, bond angle, dihedral angles, thermodynamic parameters, molecular surface, FMO analysis, nonlinear optical insert ignore into journalissuearticles values(NLO); properties and Natural Bond Orbital analysis were theoretically investigated. Also, a molecular docking study shows that the title compound might exhibit inhibitory activity against 2RAW protein.
Keywords : Alkylaminophenol, DFT, Molecular Docking, NBO, NLO

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