部分类黄酮潜在抗癌特性的DFT与分子对接研究

Ehimen Annastasia Erazua, B. B. Adeleke
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引用次数: 1

摘要

人类不断需要发现和获得更有效的类药物分子来抑制癌症。近年来,研究人员正在利用分子对接技术来提高对药物与受体相互作用的认识,以获得更有效的新药。采用密度泛函理论(DFT)和分子对接方法,采用量子化学方法研究了部分黄酮类化合物的抗癌活性。利用Autodock工具、AutoDockVina作为对接工具和Biovia Discovery Studio 2017进行对接后分析,将这些类黄酮与乳腺癌细胞系(3s7s)进行对接。所获得的结合亲和力用于将这些类黄酮的抑制活性与其计算的分子描述子相关联。得到的结合能表明槲皮素具有最高的抑制效率,因此槲皮素对3s7s的抑制能力是其他化合物中最高的。结果表明,带隙、偶极矩、logP和E HOMO等分子描述符对槲皮素抑制活性位点的能力有显著影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
DFT and Molecular Docking Investigation of Potential Anticancer Properties of Some Flavonoids
There is a continuous need to discover and obtain more efficient drug-like molecule to suppress cancer in human being. Recently researchers are using molecular docking technique to improve the understanding of the interaction between drug and receptor, in other to obtain novel drugs for more efficient usage. Anticancer activities of some selected flavonoids were studied using quantum chemical method through Density Functional Theory (DFT) and molecular docking approach. These Flavoniods were docked against breast cancer cell line (3s7s) using Autodock tool, AutoDockVina as docking tools and Biovia Discovery Studio 2017 for post docking analysis. The binding affinity obtained was used to correlate the inhibitory activity of these flavoniods with their calculated molecular descriptors. The obtained binding energy showed that quercetin has the highest inhibition efficiency hence it has the highest ability to inhibit 3s7s than other studied compounds. It was observed that some molecular descriptor such as band gap, dipole moment, logP and E HOMO , were significant to the inhibiting ability of quercetin in the active site of the protein.
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