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

Year 2021, Volume: 5 Issue: 2, 133 - 140, 31.12.2021

Yeliz Ulaş

https://doi.org/10.32571/ijct.943786

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

Thanks

I would like to thank MELİH ULAŞ for the optimization of the compound and METİN ULAŞ for bioinformatics contribution.

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