Molecular docking study on the molecular mechanism of rhaponticin for treatment of chronic myelocytic leukemia

Abstract

Highlights：

Molecular docking can not only design drugs for the targets, but also detect mechanism of drug effecting on the targets. This study researched the interaction of rhaponticin and genes associated with chronic myelocytic leukemia (CML). The results showed JUN (2G01) was the preference receptor for rhaponticin and SRC (SRC), JAK2 (5AEP), MAPK14 (2YIX), FRAP1 (3OAW), MAPK8 (3PZE), PARP1 (1U5Y) had high scores.

Abstract

To study the mechanism of rhaponticin treating chronic myelocytic leukemiathe using molecular docking to analyze the interaction of rhaponticin and genes. We screened the genes associated with chronic myelocytic leukemia as the receptors on the basis of our previous network pharmacology study, and observed the results of molecular docking respectively with rhaponticin by software Surflex-Dock. We got results of molecular docking score and hydrogen bond between rhaponticin and 19 genes associated with chronic myelocytic leukemia. We could infer that JUN (2G01) was the preference receptor for rhaponticin and SRC (SRC), JAK2 (5AEP), MAPK14 (2YIX), FRAP1 (3OAW), MAPK8(3PZE), PARP1 (1U5Y) had high scores. The treatment of rhaponticin for chronic myelocytic leukemia is multiple targets and multiple ways.

Translated abstract

基于分子对接技术与网络药理学,研究中药大黄活性成分土大黄苷与慢性粒细胞白血病相关基因之间的相互作用,寻求中药治疗慢粒的作用机制。利用我们前期网络药理学研究中确定的慢性粒细胞白血病相关基因为受体,通过Surflex-Dock分子对接技术分别与土大黄苷进行分子对接,对分子对接结果进行进一步分析验证。得到土大黄苷与慢粒19个相关基因之间的分子对接评分及氢键,其中与JUN (2G01)受体对接得分最高,说明土大黄苷与JUN (2G01) 结合最好。我们推断JUN (2G01) 是土大黄苷优先选择的作用受体;其次,得分较高的是SRC (SRC)、JAK2 (5AEP)、MAPK14 (2YIX)、FRAP1 (3OAW)、MAPK8 (3PZE)、PARP1 (1U5Y)等。大黄活性成分土大黄苷治疗慢性粒细胞白血病是多靶点、多途径的。