Akar Kuning (Arcangelisia flava)次生代谢产物作为Src抑制剂的分子对接研究

Mohammad Rizki Fadhil Pratama, E. Mulyani, S. Suratno
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引用次数: 1

摘要

原癌基因酪氨酸蛋白激酶Src也被简称为Src,是一种酪氨酸激酶蛋白,是白血病等各种癌症治疗的靶点之一。同时,阿卡古宁(Arcangelisia flava)作为一种对多种类型的癌细胞具有细胞毒作用的药用植物受到了极大的关注。本研究旨在确定阿卡库宁次生代谢产物作为Src抑制剂的潜力。采用Autodock Vina 1.1.2软件与2HCK受体进行分子对接,以槲皮素和达沙替尼为参比配体。对接结果表明,小檗碱的亲和力最高,ΔG值为-9.0 kcal/mol,超过槲皮素和达沙替尼。与槲皮素和达沙替尼氨基酸相似度最高的是麻根碱,分别为93.33%和73.91%。有趣的是,小檗碱是继黄根碱和棕榈碱之后相似度第三高的配体,而黄根碱的亲和力仅次于小檗碱。结果表明,小檗碱与麻草酸根碱联合应用作为Src抑制剂治疗癌症效果最佳。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular Docking Study of Akar Kuning (Arcangelisia flava) Secondary Metabolites as Src Inhibitor
Proto-oncogene tyrosine-protein kinase Src is also known as simply Src is a tyrosine kinase protein which is one of the targets in various cancer therapies such as leukemia. Meanwhile, akar kuning (Arcangelisia flava) has gained significant attention as a medicinal plant that has a cytotoxic effect on various types of cancer cells. This study aims to determine the potential of secondary metabolites of akar kuning as Src inhibitors. Molecular docking was carried out using Autodock Vina 1.1.2 with 2HCK receptors, that quercetin and dasatinib were used as reference ligands. The docking results showed that the highest affinity was shown by berberine with a ΔG value of -9.0 kcal/mol, exceeded quercetin and dasatinib. However, the highest amino acid similarity to quercetin and dasatinib was produced by jatrorrhizine, with 93.33% and 73.91%, respectively. Interestingly, berberine is the ligand with the third-highest similarity after jatrorrhizine and palmatine, while jatrorrhizine has the second-highest affinity after berberine. The results concluded that the combination of berberine and jatrorrhizine is predicted to be optimally used as an Src inhibitor in cancer therapy.
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