粟米草中抑制TNF-α活性成分的虚拟筛选研究

Study on Virtual Screening of inhibiting TNF-α Active Constituent in Mullugo pentaphylla L.

[目的]利用虚拟筛选技术研究粟米草中抑制TNF-α活性成分。[方法]采用计算机虚拟筛选手段,分子对接打分技术,研究粟米草中成分的三维结构同TNF-α受体的相互作用。[结果]以TNF-α为靶标与粟米草中分离到的化合物进行分子对接,从中筛选到4种活性较好的化合物,分别为quercetin、kaem ferol、rutin、-βsitosterol。[结论]通过虚拟筛选技术寻找到粟米草中抑制TNF-α活性成分,为探索粟米草抗心律失常的有效成分提供理论和实验基础。

[Objective] The research aimed to study inhibiting TNF-α active constituent from Mullugo pentaphylla L. by virtual screening technology. [Method] Molecular docking and computer virtual screeing technology were adopted to study the interactions of 3D structures of compounds from Mullugo pentaphylla L. and TNF-α receptors. [Result] Four molecules were shown to be docking activity with TNF-α receptor. They are quercetin, kaemferol, rutin and β-sitosterol. [Conclusion] The inhibiting TNF-α molecules from Mullugo pentaphylla L. was found by virtual screening method, which offers basis of theory and experiments for probing active compounds of anti-arrhythmia cordis from Mullugo pentaphylla L.