Synthesis, crystal structure, static and dynamic properties, molecular structure, reactive sites, wavefunction and molecular docking of 1-(3-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one

• Published in: Journal of molecular structure Vol. 1294; p. 136348
• Main Authors: Begaum, K. Parveen, Prabhu, T., Kaleeswaran, S., Kadaikunnan, Shine, Abbas, Ghulam, Muthu, S., Kestek, İrem, Ağar, Ayşen Alaman, Poyraz, Emine Berrin, Dege, Necmi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.12.2023
• Subjects: ADME; DFT; FT-IR; MESP; Protein-ligand docking; MESP; FT-IR; Protein-ligand docking; DFT; ADME
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2023.136348

•The Synthesis of 1-(3-((4-(diethylamino)−2-hydroxybenzylidene)amino)phenyl)ethan-1-one (SA106).•SA106 was investigated by FTIR and XRD.•Evaluated UV, HOMO-LUMO and MESP using solvents.•The intermolecular interactions were analyzed by Hirshfeld surfaces.•The Molecular docking simulation was calculated. The Schiff base compound1-(3-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD techniques. The title compound was optimized. From the calculated perspective, the title compound's Natural bond orbital, Molecular Electrostatic Potential, Electron Localization Function, Localized-Orbital Locator, Frontier Molecular Orbital, Mulliken charges and Fukui function properties were also examined. The vibrational analysis of 34D2HA were investigated by means of computational calculations. The intensity of vibrational bands and the fundamental frequencies were evaluated by the standard B3LYP method on the basis set of 6–311G(d,p) combination with diffusion function + + are done by density functional theory (DFT). In addition to PED, VEDA was utilized to predict vibrational assignment. The absorptions were analyzed theoretically using UV–Vis spectra with different solvents. The experimental and computed bond parameters exhibit a strong agreement. The infrared frequency calculations lead overall agreement with observed spectral patterns. Beside, ADME studies have been carried out and this compound satisfies with Lipinski's rule of five. The results of protein- ligand docking using the Auto Dock method with various proteins suggest that the molecule has pharmaceutical properties against receptors. [Display omitted]