论文部分内容阅读
目的筛选莪术中抗流感的有效成分并探讨其抗流感药效物质的多靶向作用机制。方法以莪术中的80种化合物为筛选目标,选取流感病毒合成和炎症发生相关的6个关键靶点,采用Sybyl-X2.1.1软件包的Surflex-Dock分子对接模块分别进行分子对接筛选出有效成分,并探讨其对接程度。结果以流感病毒合成和炎症发生的相关蛋白为靶点,以打分函数Total-Score等于6为阈值,筛选出与各靶标结合较好的成分有9个。其中,与NA、PB2、NP、p38MAPK、COX-2及TNF-α蛋白活性位点的匹配度最高的小分子分别为常春藤皂苷元、西托糖苷、姜黄素、去甲氧基姜黄素、去甲氧基姜黄素和姜黄素。结论莪术中化学成分与流感病毒蛋白靶点和炎症相关蛋白靶点具有一定的结合和抑制效应,因此具有多靶向抗流感病毒作用。
Objective To screen the effective components of anti-influenza in Curcuma and to explore the multi-targeting mechanism of anti-influenza drugs. Methods Sixty key targets of influenza virus synthesis and inflammation were selected from 80 compounds of Curcuma. The Surflex-Dock molecular docking module of Sybyl-X2.1.1 software was used to select the effective components , And explore the degree of docking. Results The target protein was related to the synthesis of influenza virus and the inflammation. Threshold value of 6 was used as the scoring function Total-Score, and 9 proteins were screened out to be good binding to each target. Among them, the small molecules that match the active sites of NA, PB2, NP, p38MAPK, COX-2 and TNF-αprotein were ivygenin, cotinoside, curcumin, demethoxycurcumin, Demethoxy curcumin and curcumin. Conclusion The chemical composition of Zedoary has some binding and inhibitory effects with the target protein of influenza virus and the target of inflammation-related protein, so it has multi-target anti-influenza virus effect.