抗结核中药材抑菌成分的虚拟筛选及验证

Virtual screening and preliminary validation of anti-tuberculosis components of traditional Chinese medicine

目的 采用计算预测的方法,筛选经典抗结核中药材的抑菌成分,并初步评价筛选成分的抗结核作用.方法 建立经典抗结核杀虫方剂月华丸和百合固金汤中百部、白及、川贝母的成分数据库,应用dock方法进行成分筛选,并以耻垢分枝杆菌为研究对象,采用最小抑菌浓度实验和抑菌圈方法评价筛选成分的抗结核作用.结果 通过虚拟筛选方法预测了3个潜在抑菌成分,通过体外实验表明,这3个成分都具有抗耻垢分枝杆菌的作用.结论 应用虚拟筛选方法可提高筛选抗结核杀虫药材中抑菌成分的效率.

Objective To verify a method of calculation and prediction by screening the antibacterial components of classical Chinese medicinal herbs （TCM） for anti tuberculosis, and preliminarily evaluate the anti tuberculosis effect of the selected components. Methods The components database of Stemona, Bletilla striata and Chuanbei was established. Dock method was used to predict the anti tuberculosis components from the database, and then mycobacterium smegmatis, MIC and inhibition zone methods were used to evaluate the anti-tuberculosis effect of these predicted components. Results Three ingredients were selected. In vitro experiments also showed that the selected ingredients had the effect of anti-mycobacterium smegmatis by MIC and inhibition zone . Conclusions The virtual screening method could decrease consumption and increase the efficiency of finding anti-tuberculosis ingredients of TCM.