（E）-4-（（2-羟基-3,5-二碘亚苄基）氨基）-N-（嘧啶）-2-基）苯磺酰胺的合成、单晶（XRD）、 Hirshfeld表面分析、计算研究（DFT）和分子对接研究
Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzenesulfonamide.
作者信息
Elangovan N, Sowrirajan S
机构信息
Department of Chemistry, Arignar Anna Government Arts College, Musiri 621211, Bharathidasan University, Tiruchirappalli, Tamilnadu, India.
Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
出版信息
Heliyon. 2021 Aug 6;7(8):e07724. doi: 10.1016/j.heliyon.2021.e07724. eCollection 2021 Aug.
The Schiff base (E)-4-((2-hydroxy-3,5-diiodobenzylidene)amino)-N-(pyrimidine)-2-yl) benzene sulfonamide (DIDA) compound was synthesis with condensation of 3,5-diiodosalicylaldehyde and sulfadiazine. The compound characterized with FTIR, X-ray crystallography and electronic spectra. The titled compound associated with experimental and theoretical method, DFT used for the theoretical method. The IR was calculated from DFT mode with B3LYP/GENSEP basic set. The electronic spectra computed from TD-DFT method with CAM-B3LYP functional, with IEFPCM solvation model and DMSO used as the solvent. Wave function based properties like localized orbital locator, electron localization function and non-covalent interactions have been studied extensively. The ADMET properties of the compound DIDA indicated that the compound has excellent drug likeness properties and PASS studies showed that it has anti-infective properties, which is confirmed by a docking score of -7.4 kcal/mol.
席夫碱（E）-4-（（2-羟基-3,5-二碘亚苄基）氨基）-N-（嘧啶）-2-基）苯磺酰胺（DIDA）化合物是由3,5-二碘水杨醛与磺胺嘧啶缩合而成。该化合物通过傅里叶变换红外光谱（FTIR）、X射线晶体学和电子光谱进行表征。该标题化合物采用实验和理论方法进行研究，理论方法采用密度泛函理论（DFT）。红外光谱通过使用B3LYP/GENSEP基组的DFT模式计算得出。电子光谱通过使用CAM-B3LYP泛函的TD-DFT方法计算得出，采用IEFPCM溶剂化模型并以二甲亚砜作为溶剂。基于波函数的性质，如定域轨道定位器、电子定域函数和非共价相互作用，已得到广泛研究。化合物DIDA的ADMET性质表明该化合物具有优异的类药性质，PASS研究表明它具有抗感染性质，对接分数为-7.4 kcal/mol证实了这一点。
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