The 4‐nitro‐1H‐indole‐carboxaldehyde (NICA) molecule was characterized experimentally using FT‐IR, FT‐Raman and UV‐Vis spectra, and it was studied theoretically using DFT calculations. The optimized structure of the NICA molecule was determined by DFT calculations using B3LYP functional with cc‐pVTZ basis set. The electron localization function (ELF) and local orbital localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. The experimental and theoretical wavenumbers of the title molecule were assigned using VEDA 4.0 program. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. Frontier molecular orbitals (FMOs) and related molecular properties were calculated. UV‐Vis spectrum was calculated theoretically and validated experimentally. The reactive sites of the molecule were studied from the MEP surface and Fukui function analysis. The molecular docking analysis reveals that the NICA ligand shows better inhibitory activity against RAS, which causes lung cancer. The in vitro cytotoxic activity of the molecule against human lung cancer cell lines (A549) was determined by MTT assay. Thus, the NICA molecule can be used as a potential candidate for the development of the drug against lung cancer.

中文翻译：

---

4-nitro-indole-3-carboxaldehyde：一种有效的肺癌药物的光谱表征、DFT 研究、分子对接和细胞毒性评估。

使用 FT-IR、FT-Raman 和 UV-Vis 光谱对 4-硝基-1H-吲哚-甲醛 (NICA) 分子进行了实验表征，并使用 DFT 计算对其进行了理论研究。NICA 分子的优化结构通过 DFT 计算确定，使用具有 cc-pVTZ 基组的 B3LYP 泛函。进行电子定位函数 (ELF) 和局部轨道定位器 (LOL) 研究以可视化分子中的电子离域。使用 VEDA 4.0 程序指定标题分子的实验和理论波数。使用自然键轨道 (NBO) 分析研究了标题分子的电荷离域和稳定性。计算了前沿分子轨道（FMO）和相关的分子性质。UV-Vis光谱通过理论计算和实验验证。从 MEP 表面和 Fukui 函数分析研究了分子的反应位点。分子对接分析表明，NICA 配体对导致肺癌的 RAS 具有更好的抑制活性。该分子对人肺癌细胞系（A549）的体外细胞毒活性通过MTT法测定。因此，NICA 分子可用作开发抗肺癌药物的潜在候选者。