- International Journal of Chemistry and Technology
- Vol: 5 Issue: 2
- Synthesis, spectral characterization, DFT, and molecular docking studies of 2 - ((2,3-Dihydrobenzo [...
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 : 8 | Download : 3
Publication Date : 2021-12-31
Article Type : Research
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.Keywords : Alkylaminophenol, DFT, Molecular Docking, NBO, NLO