Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde,Journal of Molecular Recognition

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Vibrational, spectroscopic, chemical reactivity, molecular docking and in vitro anticancer activity studies against A549 lung cancer cell lines of 5‐Bromo‐indole‐3‐carboxaldehyde
Journal of Molecular Recognition ( IF 2.3 ) Pub Date : 2020-10-02 , DOI: 10.1002/jmr.2873
Christopher Jeyaseelan S ₁ , Milton Franklin Benial A ₁ , Kaviyarasu K _{2,

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Affiliation

Spectroscopic investigations are performed for 5‐Bromo‐1H‐indole‐carboxaldehyde by using experimental (FT‐IR, FT‐Raman) and theoretical (DFT) calculations. Vibrational assignments of the fundamental modes were assigned on the basis of Potential energy distribution (PED) calculations. Electron Localization Function (ELF) and Local Orbital Localizer (LOL) studies were performed to visualize the electron delocalization in the molecule. Frontier molecular orbitals (FMOs) and related molecular properties were computed. The electron‐hole distribution of the molecule was also computed using Multiwfn 3.3.9 software to predict the charge transfer within the molecule. The total and partial density of states (TDOS and PDOS) and also the overlap population density of states (OPDOS) spectra were simulated. UV‐Vis spectrum of the compound was also recorded. The reactive sites of the compound were studied from the MEP and Fukui function analysis. The charge delocalization and stability of the title molecule were investigated using natural bond orbital (NBO) analysis. The lung cancer activity of the title compound against p53 tumor suppressor proteins was studied using molecular docking analysis. The in‐vitro cytotoxic activity of the molecule against human pulmonary lung cancer cell lines (A549) was determined by MTT assay.

中文翻译：

5-溴-吲哚-3-甲醛对A549肺癌细胞系的振动、光谱、化学反应、分子对接和体外抗癌活性研究

通过使用实验（FT-IR、FT-拉曼）和理论（DFT）计算对 5-Bromo-1H-indole-carboxaldehyde 进行光谱研究。基于势能分布 (PED) 计算分配基本模式的振动分配。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。计算了前沿分子轨道 (FMO) 和相关的分子特性。还使用 Multiwfn 3.3.9 软件计算了分子的电子-空穴分布，以预测分子内的电荷转移。模拟了状态的总密度和部分密度（TDOS 和 PDOS）以及重叠的状态密度（OPDOS）光谱。还记录了化合物的紫外-可见光谱。通过 MEP 和 Fukui 功能分析研究了化合物的反应位点。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。使用分子对接分析研究了标题化合物对 p53 肿瘤抑制蛋白的肺癌活性。通过 MTT 法测定该分子对人肺肺癌细胞系 (A549) 的体外细胞毒活性。

更新日期：2020-10-02

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