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

doi:10.32571/ijct.943786

EN

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

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

Thanks

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

References

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Details

Primary Language

English

Subjects

Chemical Engineering

Journal Section

Research Article

Authors

Yeliz Ulaş ^*
0000-0003-2038-1851
Türkiye

Publication Date

December 31, 2021

Submission Date

May 27, 2021

Acceptance Date

September 19, 2021

Published in Issue

Year 2021 Volume: 5 Number: 2

DOI

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

IZ

https://izlik.org/JA76WH24WG

Cite

RIS / Bibtex

APA

Ulaş, Y. (2021). 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. International Journal of Chemistry and Technology, 5(2), 133-140. https://doi.org/10.32571/ijct.943786

AMA

1.Ulaş Y. 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. Int. J. Chem. Technol. 2021;5(2):133-140. doi:10.32571/ijct.943786

Chicago

Ulaş, Yeliz. 2021. “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”. International Journal of Chemistry and Technology 5 (2): 133-40. https://doi.org/10.32571/ijct.943786.

EndNote

Ulaş Y (December 1, 2021) 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. International Journal of Chemistry and Technology 5 2 133–140.

IEEE

[1]Y. Ulaş, “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”, Int. J. Chem. Technol., vol. 5, no. 2, pp. 133–140, Dec. 2021, doi: 10.32571/ijct.943786.

ISNAD

Ulaş, Yeliz. “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”. International Journal of Chemistry and Technology 5/2 (December 1, 2021): 133-140. https://doi.org/10.32571/ijct.943786.

JAMA

1.Ulaş Y. 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. Int. J. Chem. Technol. 2021;5:133–140.

MLA

Ulaş, Yeliz. “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”. International Journal of Chemistry and Technology, vol. 5, no. 2, Dec. 2021, pp. 133-40, doi:10.32571/ijct.943786.

Vancouver

1.Yeliz Ulaş. 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. Int. J. Chem. Technol. 2021 Dec. 1;5(2):133-40. doi:10.32571/ijct.943786

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