Araştırma Makalesi
BibTex RIS Kaynak Göster
Yıl 2021, Cilt: 5 Sayı: 2, 147 - 155, 31.12.2021
https://doi.org/10.32571/ijct.1004065

Öz

Kaynakça

  • 1. Derradji, M.; Ramdani, N.; Zhang, T; Wang, J.; Gong, L-d.; Xu, X-d.; Lin, Z-w;. Henniche, A.; Rahoma, H.K.S.; Liu. W-b Prog. Org. Coat. 2016, 90, 34-43.
  • 2. Dominguez, D.D.; Keller, T.M. Polymer. 2007, 48, 91-97.
  • 3. Keller, T.M. J Polym. Sci. A Polym. Chem. 1988, 26, 3199-3212.
  • 4. Tomoda, H.; Saito, S.; Ogawa, S.; Shiraishi, S. Chem. Lett. 1980, 9, 1277-1280.
  • 5. Derradji, M.; Wang, J.; Liu, W. In Phthalonitrile Resins and Composites, Eds.: William Andrew Publishing, 2018, pp 107-174.
  • 6. Derradji, M.; Wang, J.; Liu, W. In Phthalonitrile Resins and Composites, Eds.: William Andrew Publishing, 2018, pp 175-239.
  • 7. Sastri, S..B.; Keller, T.M. J Polym. Sci. A Polym. Chem. 1998, 36, 1885-1890.
  • 8. Keller, T.M.; Dominguez, D.D. Polymer. 2005, 46, 4614-4618.
  • 9. Brunovska, Z.; Ishida, H. J. Appl. Polym. Sci. 1999, 73, 2937-2949.
  • 10. Hardin, C.; Pogorelov, T.V.; Luthey-Schulten, Z. Curr. Opin. Struct. Biol. 2002, 12, 176-181.
  • 11. Warzel, M.L.; Keller, T.M. Polymer. 1993, 34, 663-666.
  • 12. Brémond, É.A.G.; Kieffer, J.; Adamo, C. J. Mol. Struct. THEOCHEM. 2010, 954, 52-56.
  • 13. Guillaumont, D.; Nakamura, S. Dyes. Pigm. 2000, 46, 85-92.
  • 14. Gilad, Y;. Senderowitz, H. J. Chem. Inf. Model. 2014, 54, 96-107.
  • 15. Ekins, S.; Waller, C.L.; Swaan, PW.; Cruciani, G.; Wrighton, S.A.; Wikel, J.H. J. Pharmacol. Tox. Met. 2000, 44, 251-272.
  • 16. Kaya, E.D.; Türkhan, A.; Gür, F.; Gür, B. J. Biomol. Struct. Dyn. 2021, 1-14.
  • 17. Yıldıko, Ü.; Ata, A. Ç.; Tanriverdi, A. A.; Çakmak, İ. Bull. Mater. Sci. 2021, 44, 186.
  • 18. Ağırtaş, M.S.; Cabir, B; Yıldıko, Ü.; Özdemir, S.; Gonca, S. Chem. Pap. 2021, 75, 1749-1760.
  • 19. Güngördü, Solğun, D.; Yıldıko, Ü.; Özkartal, A.; Ağırtaş, M.S. Chem. Pap. 2021,
  • 20. Bhuvaneswari, R.; Bharathi, MD.; Anbalagan, G.; Chakkaravarthi, G.; Murugesan, K.S. J. Mol. Struct. 2018, 1173, 188-195.
  • 21. Vanasundari, K.; Balachandran, V.; Kavimani, M.; Narayana, B. J. Mol. Struct. 2017, 1147, 136-147.
  • 22. Tuntland, T.; Ethell, B.; Kosaka, T.; Blasco, F.; Zang, RX.; Jain, M.; Gould, T.; Hoffmaster, K. Front. Pharmacol. 2014, 5, 174.
  • 23. Adiguzel, R.; Türkan, F.; Yildiko, Ü.; Aras, A.; Evren, E.; Onkol, T. J. Mol. Struct. 2021, 1231, 129943.
  • 24. Aras, A.; Türkan, F.; Yildiko, U.; Atalar, M.N.; Kılıç, Ö.; Alma, M.H.; Bursal, E. Chem. Pap. 2021, 75, 1133-1146.

Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies

Yıl 2021, Cilt: 5 Sayı: 2, 147 - 155, 31.12.2021
https://doi.org/10.32571/ijct.1004065

Öz

Since phthalonitrile compounds have become popular lately, the focus has been on the idea that these compounds should be investigated. A unique phthalonitrile compound, 4-(4-(1-(4-hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile (coded as PN) was selected and molecular modeling studies were carried out on this compound to be brought to the literature. First, time-dependent density functional theory (TD-DFT) calculations (Geometry optimization, HOMO-LUMO, dipole moment calculations, MEPS maps, Mulliken atomic charges, and NBO analysis) were performed for PN. In addition, in this section, absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis for the compound belonging to the phthalonitrile group was performed and the color regions were presented separately. Finally, molecular docking studies were performed for two compounds separately with three different enzymes (AchE, BchE, α-GLY), and docking scores and receptor models were presented.

Kaynakça

  • 1. Derradji, M.; Ramdani, N.; Zhang, T; Wang, J.; Gong, L-d.; Xu, X-d.; Lin, Z-w;. Henniche, A.; Rahoma, H.K.S.; Liu. W-b Prog. Org. Coat. 2016, 90, 34-43.
  • 2. Dominguez, D.D.; Keller, T.M. Polymer. 2007, 48, 91-97.
  • 3. Keller, T.M. J Polym. Sci. A Polym. Chem. 1988, 26, 3199-3212.
  • 4. Tomoda, H.; Saito, S.; Ogawa, S.; Shiraishi, S. Chem. Lett. 1980, 9, 1277-1280.
  • 5. Derradji, M.; Wang, J.; Liu, W. In Phthalonitrile Resins and Composites, Eds.: William Andrew Publishing, 2018, pp 107-174.
  • 6. Derradji, M.; Wang, J.; Liu, W. In Phthalonitrile Resins and Composites, Eds.: William Andrew Publishing, 2018, pp 175-239.
  • 7. Sastri, S..B.; Keller, T.M. J Polym. Sci. A Polym. Chem. 1998, 36, 1885-1890.
  • 8. Keller, T.M.; Dominguez, D.D. Polymer. 2005, 46, 4614-4618.
  • 9. Brunovska, Z.; Ishida, H. J. Appl. Polym. Sci. 1999, 73, 2937-2949.
  • 10. Hardin, C.; Pogorelov, T.V.; Luthey-Schulten, Z. Curr. Opin. Struct. Biol. 2002, 12, 176-181.
  • 11. Warzel, M.L.; Keller, T.M. Polymer. 1993, 34, 663-666.
  • 12. Brémond, É.A.G.; Kieffer, J.; Adamo, C. J. Mol. Struct. THEOCHEM. 2010, 954, 52-56.
  • 13. Guillaumont, D.; Nakamura, S. Dyes. Pigm. 2000, 46, 85-92.
  • 14. Gilad, Y;. Senderowitz, H. J. Chem. Inf. Model. 2014, 54, 96-107.
  • 15. Ekins, S.; Waller, C.L.; Swaan, PW.; Cruciani, G.; Wrighton, S.A.; Wikel, J.H. J. Pharmacol. Tox. Met. 2000, 44, 251-272.
  • 16. Kaya, E.D.; Türkhan, A.; Gür, F.; Gür, B. J. Biomol. Struct. Dyn. 2021, 1-14.
  • 17. Yıldıko, Ü.; Ata, A. Ç.; Tanriverdi, A. A.; Çakmak, İ. Bull. Mater. Sci. 2021, 44, 186.
  • 18. Ağırtaş, M.S.; Cabir, B; Yıldıko, Ü.; Özdemir, S.; Gonca, S. Chem. Pap. 2021, 75, 1749-1760.
  • 19. Güngördü, Solğun, D.; Yıldıko, Ü.; Özkartal, A.; Ağırtaş, M.S. Chem. Pap. 2021,
  • 20. Bhuvaneswari, R.; Bharathi, MD.; Anbalagan, G.; Chakkaravarthi, G.; Murugesan, K.S. J. Mol. Struct. 2018, 1173, 188-195.
  • 21. Vanasundari, K.; Balachandran, V.; Kavimani, M.; Narayana, B. J. Mol. Struct. 2017, 1147, 136-147.
  • 22. Tuntland, T.; Ethell, B.; Kosaka, T.; Blasco, F.; Zang, RX.; Jain, M.; Gould, T.; Hoffmaster, K. Front. Pharmacol. 2014, 5, 174.
  • 23. Adiguzel, R.; Türkan, F.; Yildiko, Ü.; Aras, A.; Evren, E.; Onkol, T. J. Mol. Struct. 2021, 1231, 129943.
  • 24. Aras, A.; Türkan, F.; Yildiko, U.; Atalar, M.N.; Kılıç, Ö.; Alma, M.H.; Bursal, E. Chem. Pap. 2021, 75, 1133-1146.
Toplam 24 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Kimya Mühendisliği
Bölüm Makale
Yazarlar

Kenan Altun Bu kişi benim 0000-0001-7736-5700

Ümit Yıldıko 0000-0001-8627-9038

Aslıhan Aycan Tanrıverdi 0000-0001-5811-8253

İsmail Çakmak 0000-0002-3191-7570

Yayımlanma Tarihi 31 Aralık 2021
Yayımlandığı Sayı Yıl 2021 Cilt: 5 Sayı: 2

Kaynak Göster

APA Altun, K., Yıldıko, Ü., Tanrıverdi, A. A., Çakmak, İ. (2021). Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies. International Journal of Chemistry and Technology, 5(2), 147-155. https://doi.org/10.32571/ijct.1004065
AMA Altun K, Yıldıko Ü, Tanrıverdi AA, Çakmak İ. Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies. Int. J. Chem. Technol. Aralık 2021;5(2):147-155. doi:10.32571/ijct.1004065
Chicago Altun, Kenan, Ümit Yıldıko, Aslıhan Aycan Tanrıverdi, ve İsmail Çakmak. “Structural and Spectral Properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT Method, ADME Analysis and Docking Studies”. International Journal of Chemistry and Technology 5, sy. 2 (Aralık 2021): 147-55. https://doi.org/10.32571/ijct.1004065.
EndNote Altun K, Yıldıko Ü, Tanrıverdi AA, Çakmak İ (01 Aralık 2021) Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies. International Journal of Chemistry and Technology 5 2 147–155.
IEEE K. Altun, Ü. Yıldıko, A. A. Tanrıverdi, ve İ. Çakmak, “Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies”, Int. J. Chem. Technol., c. 5, sy. 2, ss. 147–155, 2021, doi: 10.32571/ijct.1004065.
ISNAD Altun, Kenan vd. “Structural and Spectral Properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT Method, ADME Analysis and Docking Studies”. International Journal of Chemistry and Technology 5/2 (Aralık 2021), 147-155. https://doi.org/10.32571/ijct.1004065.
JAMA Altun K, Yıldıko Ü, Tanrıverdi AA, Çakmak İ. Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies. Int. J. Chem. Technol. 2021;5:147–155.
MLA Altun, Kenan vd. “Structural and Spectral Properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT Method, ADME Analysis and Docking Studies”. International Journal of Chemistry and Technology, c. 5, sy. 2, 2021, ss. 147-55, doi:10.32571/ijct.1004065.
Vancouver Altun K, Yıldıko Ü, Tanrıverdi AA, Çakmak İ. Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies. Int. J. Chem. Technol. 2021;5(2):147-55.