The Molecular structural, vibrational, frequencies electronic and potential energy distribution of 3,3′,4′7-tetrahydroxyflavone and 3′,4′7-tetrahydroxyflavone-6-methoxymethane molecules have been carried out using the techniques of FT-IR and FT-Raman spectra with the aid of computational calculations and compared with experimental calculations. The electronic properties, such as highest occupied molecular orbital and the lowest unoccupied molecular orbital energy levels, molecular electrostatic potential and atomic charges analysis were performed at above levels. The correlation graphs of observed versus calculated vibrational frequencies were plotted and density functional theory gave better wavenumber agreement than others. Molecular docking study show that the intermolecular hydrogen-bonding interactions and binding free energy of -8.4 kcal/mol and -8.1 kcal/mol between 3THDFN and 6THDFN with 1AO6 protein were reported and this study supported the in designing structure-based Human Serum Albumin (HSA) receptors may be of significant biological and pharmaceutical importance. In additional, the in vitro cytotoxicity of compounds confirms the anticancer activity against human lung cancer cell lines was assessed in 24-h tetrazoliumbromide-dye (MTT) cytotoxicity assays. Hence, the present investigations pave the way for the development of lung cancer drugs (A549).

利用FT-IR和FT技术对3,3',4'7-四羟基黄酮和3',4'7-四羟基黄酮-6-甲氧基甲烷分子的分子结构、振动、频率电子和势能分布进行了研究- 借助计算计算并与实验计算进行比较的拉曼光谱。电子性质，如最高占据分子轨道和最低未占据分子轨道能级，分子静电势和原子电荷分析在上述水平上进行。绘制了观察到的振动频率与计算出的振动频率的相关图，并且密度泛函理论给出了比其他理论更好的波数一致性。分子对接研究表明，分子间氢键相互作用和结合自由能为-8。3THDFN 和 6THDFN 与 1AO6 蛋白之间的 4 kcal/mol 和 -8.1 kcal/mol 被报道，该研究支持设计基于结构的人血清白蛋白 (HSA) 受体可能具有重要的生物学和药学重要性。此外，在 24 小时溴化四唑 (MTT) 细胞毒性试验中评估了化合物的体外细胞毒性，证实了其对人肺癌细胞系的抗癌活性。因此，目前的研究为开发肺癌药物（A549）铺平了道路。在 24 小时溴化四唑 (MTT) 细胞毒性试验中评估了化合物的体外细胞毒性，证实了其对人肺癌细胞系的抗癌活性。因此，目前的研究为开发肺癌药物（A549）铺平了道路。在 24 小时溴化四唑 (MTT) 细胞毒性试验中评估了化合物的体外细胞毒性，证实了其对人肺癌细胞系的抗癌活性。因此，目前的研究为开发肺癌药物（A549）铺平了道路。