PG & Research Department of Physics, Nehru Memorial College, Trichy, 621007, Tamil Nadu, India.
J Mol Model. 2023 Jun 6;29(7):201. doi: 10.1007/s00894-023-05610-8.
The molecular structure of the compound, spectroscopic investigations (FT-IR, FT-Raman, and NMR), and the frontier energy level analysis of 5-hydroxy-3,6,7,8-tetramethoxyflavone (5HTMF) were all examined using density functional theory (DFT) methods. Comparisons were made between predicted DFT theoretical vibrational wavenumbers and observed data. The chemical reactivity of 5HTMF was studied using DFT/PBEPBE approach that included frontier orbital energies, optical characteristics, and chemical descriptors. All our theoretical calculations have been done using the Gaussian 09W package.
The cytotoxic activity of the bioactive ligand was checked against human cancer cell lines A549 and MCF-7 in vitro by the MTT assay. Hence, the docking and in vitro activity against cancer cell lines display positive results. The present ligand performance appears to be a promising way for anticancer agents with better efficacy. A molecular docking study of 5HTMF drug against Bcl-2 protein structures was performed by using the open-source AutoDock 4.2 and AutoDock Vina tools program packages.
采用密度泛函理论（DFT）方法对化合物的分子结构、光谱研究（FT-IR、FT-Raman 和 NMR）以及 5-羟基-3,6,7,8-四甲氧基黄酮（5HTMF）的前沿能级分析进行了研究。预测的 DFT 理论振动波数与观察数据进行了比较。使用 DFT/PBEPBE 方法研究了 5HTMF 的化学反应性，其中包括前沿轨道能量、光学特性和化学描述符。所有的理论计算都是使用 Gaussian 09W 软件包完成的。
通过 MTT 试验，体外检测生物活性配体对人肺癌细胞系 A549 和 MCF-7 的细胞毒性活性。因此，对接和体外活性对癌细胞系显示出积极的结果。目前的配体性能似乎是一种有前途的方法，用于具有更好疗效的抗癌药物。使用开源 AutoDock 4.2 和 AutoDock Vina 工具程序包对 5HTMF 药物与 Bcl-2 蛋白结构的分子对接研究进行了研究。
