Molecular docking study on the molecular mechanism of rhaponticin for treatment of chronic myelocytic leukemia
Journal Title: Traditional Medicine Research - Year 2016, Vol 1, Issue 3
Abstract
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. 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.
Authors and Affiliations
Liu Li-Juan, Zhou Chao, Song Fu-Cheng, Zhang Sen-Sen, Teng Wen-Jing, Zhuang Jing, Sun Chang-Gang, Si Hong-Zong
Keywords
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- EP ID EP45287
- DOI 10.12032/TMR201603017
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