TY  - JOUR
TI  - 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
AB  - 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.
AU  - ULAŞ, Yeliz
DO  - 10.32571/ijct.943786
PY  - 2021
JO  - International Journal of Chemistry and Technology (IJCT)
VL  - 5
IS  - 2
SN  - 2602-277X
SP  - 133
EP  - 140
DB  - TRDizin
UR  - http://search/yayin/detay/500833
ER  -