基于计算机辅助药物设计的石荠苧抗流感药效物质多靶向作用研究

Multi- Targeting Action of Anti- Influenza Effective Substance in Mosla Scabra Based on Computer- Aided Drug Design

目的探讨石荠苧抗流感药效物质的多靶向作用机制。方法以石荠苧中化学成分5-羟基-6,7-二甲氧基黄酮及其衍生物(MF1,MF2,MF3)为候选药物,采用计算机辅助药物设计方法研究其与流感血凝素蛋白(HA)、流感神经氨酸酶(NA)、炎症靶点环氧合酶-2(COX-2)和炎症靶点磷酸二酯酶4(PDE4)受体的对接程度。结果在各候选药物与相关蛋白的对接中,木犀草素与HA活性位点的匹配度最高;鼠李柠檬素与NA和PDE4活性位点的匹配度最高;槲皮素与COX-2活性位点的匹配度最高;其中MF1,MF2,MF3也均表现出不同程度的匹配。结论石荠苧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,从而具多靶向抗流感病毒作用。

Objective To investigate the multi-targeting action mechanism of the anti-influenza effective substance in Mosla scabra.Methods With 5-hydroxy-dimethoxy-flavones in Mosla scabra and its derivatives（MF1,MF2,MF3） as the candidate drug,the computer-aided drug design method was adopted to study their match degrees with the influenza hemagglutinin proteins （HA）,influenza neuraminidase （NA）,COX-2 and inflammation target point phosphodiesterase 4（PDE4） receptor.Results In the match of various candidate drugs with the related proteins,luteolin has the highest matching degree with the HA active sites; rhamnocitrin has the highest matching degree with the NA and PDE4 active sites; quercetin has the highest matching degree with COX-2 active sites; among them,MF1,MF2 and MF3 all showed the different degrees of matching.Conclusion The chemical constituents of Mosla scabra with the target points of influenza viral protein and the inflammatory related protein target points have certain combining and inhibiting effect,thus possess the multi-targeting anti-influenza action.