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引用次数: 0
摘要
本研究旨在确定鞣花酸化合物的抗乳腺癌活性。本研究通过分子对接(Molecular Docking in silico)的方式进行，包括对三维鞣花酸化合物进行结构优化、优化后的鞣花酸化合物与NUDT5蛋白对接等几个阶段。分子对接使用Autodock Tools 1.5.6和Discovery Studio 2016软件完成。结果表明，鞣花酸与NUDT5蛋白的结合能为-3.98 kcal/mol，抑制剂常数为1.21 mM，具有抗乳腺癌的潜力。关键词:鞣花酸，分子对接，NUDT5，结合能，抑制剂常数
Determination of Ellagic Acid Compound Activity as Anti Breast Cancer
This research was conducted to determine the activity of ellagic acid compounds as anti-breast cancer. The research was carried out through Molecular Docking in silico with several stages such as optimization of the structure of 3D ellagic acid compounds and docking between optimized ellagic acid compounds and NUDT5 protein. Molecular docking is done using the software of Autodock Tools 1.5.6 and Discovery Studio 2016. The results showed that ellagic acid has the potential as an anti-breast cancer compound based on its binding energy to the NUDT5 protein of -3.98 kcal/mol and an inhibitor constant of 1.21 mM. Keywords—ellagic acid, molecular docking, NUDT5, binding energy, inhibitors constant
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