ABSTRACT The theoretical calculations of the 2,4-dimethoxy-1,3,5-triazine (DMT) molecule were performed with the help of density functional theory (DFT) calculations using 6-311++G(d,p) basis set. The conformational analysis of the DMT molecule was carried out and the most stable molecular structure was predicted. The structural parameters and vibrational wavenumbers of the title molecule were also calculated. Fourier transform-infrared (FT-IR) and Fourier transform-Raman (FT-Raman) spectra of the molecule were observed and simulated. The ultraviolet-visible (UV-Vis) absorption spectra of the molecule were simulated in the gas phase as well as in the liquid phase. The frontier molecular orbitals of the molecule were simulated, which confirms the bio-active nature of the molecule. The molecular electrostatic potential surface was visualized to confirm the reactive regions of the molecule. The natural bond orbital analysis reveals the bio-activity of the molecule. The thermodynamic functions of the molecule were computed. The molecular docking analysis confirms that the title molecule could act as a potent inhibitor of protein kinase, casein kinase (CK2), which is a key protein for breast cancer. The obtained results show that the title molecule is a potential bio-active agent which may be valuable for the designing of drugs for the treatment of breast cancer.

中文翻译：

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2,4-二甲氧基-1,3,5-三嗪的光谱、量子化学和分子对接研究：一种有效的蛋白激酶CK2抑制剂，用于开发乳腺癌药物

摘要 2,4-二甲氧基-1,3,5-三嗪 (DMT) 分子的理论计算是在密度泛函理论 (DFT) 计算的帮助下使用 6-311++G(d,p) 基组进行的. 对DMT分子进行构象分析，预测出最稳定的分子结构。还计算了标题分子的结构参数和振动波数。观察并模拟了分子的傅里叶变换红外 (FT-IR) 和傅里叶变换拉曼 (FT-Raman) 光谱。在气相和液相中模拟了分子的紫外-可见 (UV-Vis) 吸收光谱。模拟了分子的前沿分子轨道，证实了分子的生物活性性质。分子静电势表面被可视化以确认分子的反应区域。自然键轨道分析揭示了分子的生物活性。计算了分子的热力学函数。分子对接分析证实，标题分子可以作为蛋白激酶酪蛋白激酶 (CK2) 的有效抑制剂，酪蛋白激酶 (CK2) 是乳腺癌的关键蛋白质。所得结果表明，该标题分子是一种潜在的生物活性剂，可能对设计治疗乳腺癌的药物具有重要价值。分子对接分析证实，标题分子可以作为蛋白激酶酪蛋白激酶 (CK2) 的有效抑制剂，酪蛋白激酶 (CK2) 是乳腺癌的关键蛋白质。所得结果表明，该标题分子是一种潜在的生物活性剂，可能对设计治疗乳腺癌的药物具有重要价值。分子对接分析证实，标题分子可以作为蛋白激酶酪蛋白激酶 (CK2) 的有效抑制剂，酪蛋白激酶 (CK2) 是乳腺癌的关键蛋白质。所得结果表明，该标题分子是一种潜在的生物活性剂，可能对设计治疗乳腺癌的药物具有重要价值。