Murugan Suganya, Nehru Jayasudha, Arputharaj David Stephen, Catherine Paul Anaglit, Gunasekaran Prasanth, Dege Necmi, Çinar Emine Berrin, Balasubramani Kasthuri, Savaridasson Jose Kavitha, Al-Sehemi Abdullah G, Rajakannan Venkatachalam, Hemamalini Madhukar
Department of Chemistry, Mother Teresa Women's University, Kodaikanal, India.
Department of Physics, PSG College of Arts and Science, Coimbatore, India.
Heliyon. 2022 Aug 5;8(8):e10070. doi: 10.1016/j.heliyon.2022.e10070. eCollection 2022 Aug.
The structure of the title compound (I) (CHNO) the Schiff base, {3-Methoxy-6-[(2,4,6-trimethyl-phenylamino)-methyl]-phenol} was characterized by H, C NMR, UV-VIS and IR spectroscopic techniques. The crystal structure was determined by X-ray analysis. The compound (I) was crystallized in the Monoclinic space group P2/c, with a = 25.9845 (12), b = 7.3318 (4), c = 16.3543 (8) Å, β = 100.713(°) (4), and Z = 8. The intermolecular interactions of the compound (I) was analyzed using Hirshfeld surface and Fingerprint analysis. Based on the crystal-void calculation, the volume of the void and surface area of the Schiff base compound (I) was described. The frontier molecular orbital energy gap reveals charge transfer interactions involving donors and acceptors. The invitro studies on antibacterial property of the title compound shows best MIC value for and the compound effect on MTT assay on A549 lung cancer cell line. The molecular docking result shows that the compound has good molecular-level interaction with anticancer drug target having good interactions with active site residues. The non-covalent interactions in the protein-ligand complex were well established from NCI analysis.
标题化合物（I）（CHNO）席夫碱{3-甲氧基-6-[(2,4,6-三甲基苯基氨基)-甲基]-苯酚}的结构通过氢谱、碳谱、紫外可见光谱和红外光谱技术进行了表征。晶体结构通过X射线分析确定。化合物（I）结晶于单斜晶系空间群P2/c，a = 25.9845（12），b = 7.3318（4），c = 16.3543（8）Å，β = 100.713(°)（4），Z = 8。使用 Hirshfeld 表面和指纹分析对化合物（I）的分子间相互作用进行了分析。基于晶体空隙计算，描述了席夫碱化合物（I）的空隙体积和表面积。前沿分子轨道能隙揭示了涉及供体和受体的电荷转移相互作用。对标题化合物抗菌性能的体外研究显示了其对[具体对象]的最佳最低抑菌浓度值以及该化合物对A549肺癌细胞系MTT测定的影响。分子对接结果表明该化合物与抗癌药物靶点具有良好的分子水平相互作用，与活性位点残基有良好的相互作用。从NCI分析中很好地确定了蛋白质-配体复合物中的非共价相互作用。
