Bioactive indole derivatives had great importance in recent years due to their numerous biological and pharmaceutical applications. In the present work, the vibrational, electronic, physicochemical, and inhibitory properties of the Methyl Indole-3-Carboxylate (MIC) molecule were predicted and analyzed. Initially, the molecular structure of the title molecule was optimized and its structural parameters were calculated, which were highly correlated with the previous reports. The simulated infrared and Raman spectra of the molecule were in good agreement with the FT-IR and FT-Raman spectra that were observed via the experiment. The observed UV–Visible spectrum validates the MIC molecule's π→π* electronic transition, which was also well matched with the simulated UV–Visible spectrum. The investigation of frontier molecular orbitals highlights intramolecular charge transfer across the molecule, establishing the bioactivity of the MIC molecule. The electron transport from the methyl group hydrogen atom H22 to the oxygen atom O11 is confirmed by Mulliken atomic charge distribution analysis and molecular electrostatic potential surface analysis. The calculated Fukui functions values validated the FMOs and Mulliken atomic charge distribution results. The natural bond orbital study further confirms the MIC molecule's intramolecular charge transfer and bioactivity. Molecular docking investigation results that the MIC molecule hinders the function of an enzyme known as Mitogen-activated protein kinase 14, which has been linked to cervical cancer. As a result, the present study provides the possibility towards the development of innovative to treat cervical cancer.

中文翻译：

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吲哚-3-甲酸甲酯的光谱表征、量子化学和分子对接研究：一种有效的宫颈癌药物

近年来，生物活性吲哚衍生物因其众多的生物和制药应用而变得非常重要。在目前的工作中，预测并分析了3-吲哚甲酸甲酯（MIC）分子的振动、电子、物理化学和抑制特性。初步对标题分子的分子结构进行了优化并计算了其结构参数，与之前的报道高度相关。分子的模拟红外光谱和拉曼光谱与实验观察到的傅立叶变换红外光谱和傅立叶变换拉曼光谱吻合良好。观察到的紫外-可见光谱验证了MIC分子的π→π*电子跃迁，这也与模拟的紫外-可见光谱很好地匹配。前沿分子轨道的研究突出了分子间的分子内电荷转移，从而确定了 MIC 分子的生物活性。通过Mulliken原子电荷分布分析和分子静电势表面分析证实了从甲基氢原子H22到氧原子O11的电子传输。计算出的 Fukui 函数值验证了 FMO 和 Mulliken 原子电荷分布结果。自然键轨道研究进一步证实了MIC分子的分子内电荷转移和生物活性。分子对接研究结果表明，MIC 分子会阻碍一种称为丝裂原激活蛋白激酶 14 的酶的功能，该酶与宫颈癌有关。因此，本研究为开发创新的宫颈癌治疗方法提供了可能性。