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

Yeliz Ulaş

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

Abstract

References

  • 1. Wu, P.; Givskov, M.; Nielsen, T. E. Chemical Reviews, 2019, 119(20), 11245–11290
  • 2. Neto, Í.; Andrade, J.; Fernandes, A. S.; Pinto Reis, C.; Salunke, J. K.; Priimagi, A.; Candeias, N. R.; Rijo, P. ChemMedChem, 2016, 11, 2015–2023.
  • 3. Takahashi, N.; Ohba, T.; Yamauchi, T.; & Higashiyama, K. Bioorganic and Medicinal Chemistry, 2006, 14(17), 6089–6096.
  • 4. Liu, Y.; Wang, L.; Sui, Y.; Yu, J. Chinese Journal of Chemistry, 2010, 28(10), 2039–2044.
  • 5. Ulaş, Y.; Özkan, A. İ.; Tolan, V. European Journal of Science, 2019,16, 701–706.
  • 6. Doan, P.; Nguyen, T.; Yli-Harja, O.; Kandhavelu, M.; Yli-Harja, O.; Doan, P.; Nguyen, T.; Yli-Harja, O.; Candeias, N. R. European Journal of Pharmaceutical Sciences, 2017, 107, 208–216.
  • 7. Ulaş, Y. Avrupa Bilim ve Teknoloji Dergisi, 2019, 16, 242–246.
  • 8. Petasis, N. A.; Goodman, A.; Zavialov, I. A.. Tetrahedron, 1997, 53(48), 16463–16470.
  • 9. Candeias, N. R.; Montalbano, F.; Cal, P. M. S. D.; Gois, P. M. P.. Chemical Reviews, 2010, 110(10), 6169–6193.
  • 10. Hosseinzadeh, R.; Lasemi, Z.; Oloub, M.; Pooryousef, M.. Journal of the Iranian Chemical Society, 2017, 14(2), 347–355.
  • 11. Naskar, D.; Roy, A.; Seibel, W. L.; Portlock, D. E. Tetrahedron Letters, 2003, 44(31), 5819–5821.
  • 12. Ulaş, Y. Journal of Computational Biophysics and Chemistry, 2021, .20(3), 323-335 .
  • 13. Muthu, S.; Elamurugu Porchelvi, E.; Karabacak, M.; Asiri, A. M.; Swathi, S. S. Journal of Molecular Structure, 2015, 1081, 400–412.
  • 14. Suvitha, A; Periandy, S; Gayathri, P. Spectrochim Acta - Part A Mol Biomol Spectrosc , 2015, 138, 357–369.
  • 15. Suvitha, A.; Periandy, S; Govindarajan, M; Gayathri, P. (2015). Spectrochim Acta - Part A Mol Biomol Spectrosc, 2015, 138, 900–912.
  • 16. Becke, A. D. Physical Review A, 1988, 38(6), 3098–3100.
  • 17. Sivakumar, C.; Revathi, B.; Balachandran, V.; Narayana, B.; VinuthaV., S.; Shanmugapriya, N.; Vanasundari, K. Journal of Molecular Structure , 2021, 1224, 129286.
  • 18. Sherin Percy Prema Leela, J.; Hemamalini, R.; Muthu, S.; Al-Saadi, A. A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2015, 146, 177–186.
  • 19. Gültekin, Z.; Demircioğlu, Z.; Frey, W.; Büyükgüngör, O. Journal of Molecular Structure, 2020, 1199. 20. Ulaş, Y. Int. J. Chem. Technol. 2020, 4 (2), 138-145
  • 21. Raja, M.; Raj Muhamed, R.; Muthu, S., Suresh, M. Journal of Molecular Structure, 2017, 1141, 284–298.
  • 22. Subashini, K.; Govindarajan, R.; Surendran, R.; Mukund, K.; Periandy, S.; Journal of Molecular Structure, 2016, 1125, 576-591.

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.

References

  • 1. Wu, P.; Givskov, M.; Nielsen, T. E. Chemical Reviews, 2019, 119(20), 11245–11290
  • 2. Neto, Í.; Andrade, J.; Fernandes, A. S.; Pinto Reis, C.; Salunke, J. K.; Priimagi, A.; Candeias, N. R.; Rijo, P. ChemMedChem, 2016, 11, 2015–2023.
  • 3. Takahashi, N.; Ohba, T.; Yamauchi, T.; & Higashiyama, K. Bioorganic and Medicinal Chemistry, 2006, 14(17), 6089–6096.
  • 4. Liu, Y.; Wang, L.; Sui, Y.; Yu, J. Chinese Journal of Chemistry, 2010, 28(10), 2039–2044.
  • 5. Ulaş, Y.; Özkan, A. İ.; Tolan, V. European Journal of Science, 2019,16, 701–706.
  • 6. Doan, P.; Nguyen, T.; Yli-Harja, O.; Kandhavelu, M.; Yli-Harja, O.; Doan, P.; Nguyen, T.; Yli-Harja, O.; Candeias, N. R. European Journal of Pharmaceutical Sciences, 2017, 107, 208–216.
  • 7. Ulaş, Y. Avrupa Bilim ve Teknoloji Dergisi, 2019, 16, 242–246.
  • 8. Petasis, N. A.; Goodman, A.; Zavialov, I. A.. Tetrahedron, 1997, 53(48), 16463–16470.
  • 9. Candeias, N. R.; Montalbano, F.; Cal, P. M. S. D.; Gois, P. M. P.. Chemical Reviews, 2010, 110(10), 6169–6193.
  • 10. Hosseinzadeh, R.; Lasemi, Z.; Oloub, M.; Pooryousef, M.. Journal of the Iranian Chemical Society, 2017, 14(2), 347–355.
  • 11. Naskar, D.; Roy, A.; Seibel, W. L.; Portlock, D. E. Tetrahedron Letters, 2003, 44(31), 5819–5821.
  • 12. Ulaş, Y. Journal of Computational Biophysics and Chemistry, 2021, .20(3), 323-335 .
  • 13. Muthu, S.; Elamurugu Porchelvi, E.; Karabacak, M.; Asiri, A. M.; Swathi, S. S. Journal of Molecular Structure, 2015, 1081, 400–412.
  • 14. Suvitha, A; Periandy, S; Gayathri, P. Spectrochim Acta - Part A Mol Biomol Spectrosc , 2015, 138, 357–369.
  • 15. Suvitha, A.; Periandy, S; Govindarajan, M; Gayathri, P. (2015). Spectrochim Acta - Part A Mol Biomol Spectrosc, 2015, 138, 900–912.
  • 16. Becke, A. D. Physical Review A, 1988, 38(6), 3098–3100.
  • 17. Sivakumar, C.; Revathi, B.; Balachandran, V.; Narayana, B.; VinuthaV., S.; Shanmugapriya, N.; Vanasundari, K. Journal of Molecular Structure , 2021, 1224, 129286.
  • 18. Sherin Percy Prema Leela, J.; Hemamalini, R.; Muthu, S.; Al-Saadi, A. A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2015, 146, 177–186.
  • 19. Gültekin, Z.; Demircioğlu, Z.; Frey, W.; Büyükgüngör, O. Journal of Molecular Structure, 2020, 1199. 20. Ulaş, Y. Int. J. Chem. Technol. 2020, 4 (2), 138-145
  • 21. Raja, M.; Raj Muhamed, R.; Muthu, S., Suresh, M. Journal of Molecular Structure, 2017, 1141, 284–298.
  • 22. Subashini, K.; Govindarajan, R.; Surendran, R.; Mukund, K.; Periandy, S.; Journal of Molecular Structure, 2016, 1125, 576-591.
There are 21 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Research Articles
Authors

Yeliz Ulaş 0000-0003-2038-1851

Publication Date December 31, 2021
Published in Issue Year 2021 Volume: 5 Issue: 2

Cite

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 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. December 2021;5(2):133-140. doi:10.32571/ijct.943786
Chicago 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, no. 2 (December 2021): 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 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, 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 2021), 133-140. https://doi.org/10.32571/ijct.943786.
JAMA 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, 2021, pp. 133-40, doi:10.32571/ijct.943786.
Vancouver 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):133-40.
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