Dergiler / International Journal of Chemistry and Technology / 2021 / Cilt: 5 - Sayı: 2

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

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

Yeliz ULAŞ

Sayfa
133–140
DOI
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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 (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 (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.