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

Authors : Kenan ALTUN, Ümit YILDIKO, Aslıhan Aycan TANRIVERDİ, İsmail ÇAKMAK

Pages : 147-155

Doi:10.32571/ijct.1004065

View : 42 | Download : 9

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :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-insert ignore into journalissuearticles values(4-insert ignore into journalissuearticles values(1-insert ignore into journalissuearticles values(4-hydroxyphenyl);-1-phenylethyl);phenoxy);phthalonitrile insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(TD-DFT); calculations insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(AchE, BchE, α-GLY);, and docking scores and receptor models were presented.
Keywords : Phthalonitrile, TD DFT, ADMET, Molecular docking

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