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

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-(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.

Keywords

• Phthalonitrile
• TD-DFT
• ADMET
• Molecular docking

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