Synthesis, characterization and computational investigation of 5-chloro-2-(5-(2-methyl-1H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl)aniline: DFT, parr indices, ADMET, molecular docking and molecular dynamics
Assiya Atif, Bendaoud Ahmed, Houssine Ait Sir, Salah Mohammed, Abdellah Zeroual
原始摘要（英文原文）· Original abstract
This study presents the synthesis and characterization of the compound 5-chloro-2-(5-(2-methyl-1H-benzimidazol-5-yl)-1.3.4-oxadiazol-2-yl)aniline, by 1H NMR, 13C NMR, FTIR-ATR infrared spectroscopy and mass spectrometry. The theoretical investigation was evaluated using density functional theory (DFT), electrostatic surface potential (ESP) analysis as well as Fukui indices, ADME/Tox properties, molecular docking and Molecular Dynamics studies of this molecule.