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

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