A new Schiff base methyl (E)-3-(2,3,4-trimethoxybenzylidene)dithiocarbazate (MTBD) was successfully synthesized by condensation of S-methyldithiocarbazate with 2,3,4-trimethoxybenzaldehyde. The structure of MTBD was confirmed by several spectroscopic techniques such as single crystal X-ray, FTIR, UV–Vis, NMR and mass spectroscopy. To investigate the molecular structure, optoelectronic properties and bioactivity of MTBD, its structure was optimized using the density functional theory (DFT) method on the B3LYP label with a basis set of 6-311++ G (d, p). The optimized structure and the crystal structure showed excellent agreement. Topological studies using a reduced density gradient showed that two monomers are connected by strong hydrogen bonds. Hirshfeld surface analysis revealed the dominance of H⋯H contacts in the molecular system. The solvent effects studied with the IEFPCM model suggested that solvent polarity significantly influences UV absorption, HOMO-LUMO energy level, charge transfer, and nonlinear optical properties. It can be seen that n → π* and π → π* showed a blue shift, and the E and NLO properties increased with increasing solvent polarity. Natural bond orbital analysis revealed that MTBD has a 98.0773 % Lewis structure. Molecular docking against the three different cancer receptors 1H7K (colon cancer), 4FM9 (breast cancer) and 1X2J (lung cancer) examined the MTBD ligand as an efficient ligand for the selected targets and showed maximum binding energy to the lung cancer target. Evaluation of drug-likeness and ADMET properties revealed that MTBD has a safer ADMET profile and good oral bioavailability, indicating its effectiveness as a drug candidate.

中文翻译：

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新型(E)-3-(2,3,4-三甲氧基亚苄基)二硫代氨基甲酸甲酯的药理活性和溶剂效应对结构和非线性光学性质的理论研究

通过S-甲基二硫代氨基甲酸酯与2,3,4-三甲氧基苯甲醛缩合，成功合成了新型希夫碱甲基(E)-3-(2,3,4-三甲氧基亚苄基)二硫代氨基甲酸酯(MTBD)。 MTBD的结构通过单晶X射线、FTIR、UV-Vis、NMR和质谱等多种光谱技术得到证实。为了研究MTBD的分子结构、光电性质和生物活性，采用密度泛函理论（DFT）方法对B3LYP标记进行结构优化，基组为6-311++ G（d，p）。优化后的结构与晶体结构表现出极好的一致性。使用减小的密度梯度的拓扑研究表明，两个单体通过强氢键连接。赫什菲尔德表面分析揭示了 H⋯H 接触在分子系统中的主导地位。使用 IEFPCM 模型研究的溶剂效应表明，溶剂极性显着影响 UV 吸收、HOMO-LUMO 能级、电荷转移和非线性光学性质。可以看出n→π*和π→π*表现出蓝移，并且E和NLO性质随着溶剂极性的增加而增加。自然键轨道分析表明MTBD具有98.0773%的路易斯结构。针对三种不同癌症受体 1H7K（结肠癌）、4FM9（乳腺癌）和 1X2J（肺癌）的分子对接检查了 MTBD 配体作为选定靶标的有效配体，并显示出与肺癌靶标的最大结合能。药物相似性和 ADMET 特性的评估表明，MTBD 具有更安全的 ADMET 特性和良好的口服生物利用度，表明其作为候选药物的有效性。