The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the 4-Chloro-3-nitrocoumarin (CNC) molecule were carried out. The CNC compound's pharmacological properties were also investigated utilizing antibacterial and anticancer activity investigations. Initially, the CNC molecule was optimized by the density functional theory B3LYP method with a cc-pVTZ basis set using the Gaussian 09W program. The optimized molecular structure provides the harmonic vibrational frequencies of the CNC molecule. The observed and computed vibrational wavenumbers were assigned and found to be well correlated. UV-Vis absorption spectrum analysis indicates that the molecule contains π→π* electronic transition. Frontier molecular orbitals (FMOs) analysis indicates that the LUMO of CNC molecule is mainly located over the nitro group, it indicates that the nitro group is particularly prone to accepting electrons from other molecules and participate in chemical reactions where acts as an electrophile. Mulliken atomic charge distribution analysis further confirms the FMOs results. The antibacterial test results validate that the CNC molecule exhibits a stronger inhibitory effect on Staphylococcus aureus compared to the other tested bacteria. In vitro anticancer cytotoxicity analysis clearly evidences that the CNC compound inhibits the growth of HeLa cervical cancer cell lines more than A549 lung cancer cell lines. In silico molecular docking study further validates that the CNC molecule inhibits the function of the p38a Mitogen-activated protein kinase 14, which has been associated with cervical cancer. As a result, the present study paves the way for the development of new drugs to treat cervical cancer. Keywords: 4-Chloro-3-nitrocoumarin; DFT; FT-IR; FT-Raman; Anticancer; Molecular docking; Cervical cancer drug.

中文翻译：

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4-氯-3-硝基香豆素的探索：光谱分析、DFT 见解、分子对接、作为有效生物活性剂的抗菌和体外抗癌活性评估

对 4-Chloro-3-硝基香豆素 (CNC) 分子进行了详细的理论和实验（FT-IR、FT-Raman、UV-visible）光谱分析。还利用抗菌和抗癌活性研究来研究 CNC 化合物的药理学特性。最初，使用 Gaussian 09W 程序通过密度泛函理论 B3LYP 方法和 cc-pVTZ 基组对 CNC 分子进行优化。优化的分子结构提供了 CNC 分子的谐振频率。观察到的和计算出的振动波数被分配并发现具有良好的相关性。紫外-可见吸收光谱分析表明该分子含有π→π*电子跃迁。前沿分子轨道（FMOs）分析表明，CNC分子的LUMO主要位于硝基上方，这表明硝基特别容易接受其他分子的电子并作为亲电子试剂参与化学反应。Mulliken 原子电荷分布分析进一步证实了 FMO 的结果。抗菌测试结果证实，与其他测试细菌相比，CNC分子对金黄色葡萄球菌表现出更强的抑制作用。体外抗癌细胞毒性分析清楚地证明，CNC化合物对HeLa宫颈癌细胞系生长的抑制作用强于A549肺癌细胞系。计算机分子对接研究进一步验证了 CNC 分子抑制 p38a 丝裂原激活蛋白激酶 14 的功能，该蛋白与宫颈癌有关。因此，本研究为开发治疗宫颈癌的新药铺平了道路。关键词：4-氯-3-硝基香豆素；密度泛函理论；红外光谱；FT-拉曼；抗癌；分子对接；宫颈癌药物。