TY  - JOUR
T1  - Structural and spectral properties of 4-(4-(1-(4-Hydroxyphenyl)-1-phenylethyl)phenoxy)phthalonitrile: Analysis by TD-DFT method, ADME analysis and docking studies
AU  - Tanrıverdi, Aslıhan Aycan
AU  - Altun, Kenan
AU  - Yıldıko, Ümit
AU  - Çakmak, İsmail
PY  - 2021
DA  - December
DO  - 10.32571/ijct.1004065
JF  - International Journal of Chemistry and Technology
JO  - Int. J. Chem. Technol.
PB  - Rabia ACEMİOĞLU
WT  - DergiPark
SN  - 2602-277X
SP  - 147
EP  - 155
VL  - 5
IS  - 2
LA  - en
AB  - 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.
KW  - Phthalonitrile
KW  - TD-DFT
KW  - ADMET
KW  - Molecular docking
CR  - 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.
CR  - 2. Dominguez, D.D.; Keller, T.M. Polymer. 2007, 48, 91-97.
CR  - 3. Keller, T.M. J Polym. Sci. A Polym. Chem. 1988, 26, 3199-3212.
CR  - 4. Tomoda, H.; Saito, S.; Ogawa, S.; Shiraishi, S. Chem. Lett. 1980, 9, 1277-1280.
CR  - 5. Derradji, M.; Wang, J.; Liu, W. In Phthalonitrile Resins and Composites, Eds.: William Andrew Publishing, 2018, pp 107-174.
CR  - 6. Derradji, M.; Wang, J.; Liu, W. In Phthalonitrile Resins and Composites, Eds.: William Andrew Publishing, 2018, pp 175-239.
CR  - 7. Sastri, S..B.; Keller, T.M. J Polym. Sci. A Polym. Chem. 1998, 36, 1885-1890.
CR  - 8. Keller, T.M.; Dominguez, D.D. Polymer. 2005, 46, 4614-4618.
CR  - 9. Brunovska, Z.; Ishida, H. J. Appl. Polym. Sci. 1999, 73, 2937-2949.
CR  - 10. Hardin, C.; Pogorelov, T.V.; Luthey-Schulten, Z. Curr. Opin. Struct. Biol. 2002, 12, 176-181.
CR  - 11. Warzel, M.L.; Keller, T.M. Polymer. 1993, 34, 663-666.
CR  - 12. Brémond, É.A.G.; Kieffer, J.; Adamo, C. J. Mol. Struct. THEOCHEM. 2010, 954, 52-56.
CR  - 13. Guillaumont, D.; Nakamura, S. Dyes. Pigm. 2000, 46, 85-92.
CR  - 14. Gilad, Y;. Senderowitz, H. J. Chem. Inf. Model. 2014, 54, 96-107.
CR  - 15. Ekins, S.; Waller, C.L.; Swaan, PW.; Cruciani, G.; Wrighton, S.A.; Wikel, J.H. J. Pharmacol. Tox. Met. 2000, 44, 251-272.
CR  - 16. Kaya, E.D.; Türkhan, A.; Gür, F.; Gür, B. J. Biomol. Struct. Dyn. 2021,  1-14.
CR  - 17. Yıldıko, Ü.; Ata, A. Ç.; Tanriverdi, A. A.; Çakmak, İ. Bull. Mater. Sci. 2021, 44, 186.
CR  - 18. Ağırtaş, M.S.; Cabir, B; Yıldıko, Ü.; Özdemir, S.; Gonca, S. Chem. Pap. 2021, 75, 1749-1760.
CR  - 19. Güngördü, Solğun, D.; Yıldıko, Ü.; Özkartal, A.; Ağırtaş, M.S. Chem. Pap. 2021,
CR  - 20. Bhuvaneswari, R.; Bharathi, MD.; Anbalagan, G.; Chakkaravarthi, G.; Murugesan, K.S. J. Mol. Struct. 2018, 1173, 188-195.
CR  - 21. Vanasundari, K.; Balachandran, V.; Kavimani, M.; Narayana, B. J. Mol. Struct. 2017, 1147, 136-147.
CR  - 22. Tuntland, T.; Ethell, B.; Kosaka, T.; Blasco, F.; Zang, RX.; Jain, M.; Gould, T.; Hoffmaster, K. Front. Pharmacol. 2014, 5, 174.
CR  - 23. Adiguzel, R.; Türkan, F.; Yildiko, Ü.; Aras, A.; Evren, E.; Onkol, T. J. Mol. Struct. 2021, 1231, 129943.
CR  - 24. Aras, A.; Türkan, F.; Yildiko, U.; Atalar, M.N.; Kılıç, Ö.; Alma, M.H.; Bursal, E. Chem. Pap. 2021, 75, 1133-1146.
UR  - https://doi.org/10.32571/ijct.1004065
L1  - https://dergipark.org.tr/en/download/article-file/2007367
ER  -