论文部分内容阅读
运用Surflex-Dock和.FAF-Drugs2对5种能治疗高尿酸血症的中草药的65个成分与黄嘌呤氧化酶(简称XO)进行柔性分子对接和ADMET预测研究,并分析它们在XO的活性位点的结合模式。结果显示当中的51个化合物有比常用西药别嘌呤醇更佳的打分函数和更稳定的结合模式。其中以花旗松素-3-O-α-L-鼠李糖苷、阿斯特酚苷和虎杖甙的打分函数最高,它们亦被预测为有良好的口服药物特性,可用于研发新型黄嘌呤氧化酶抑制剂。
Surflex-Dock and .FAF-Drugs2 were used to perform flexible molecular docking and ADMET prediction of 65 components of 5 Chinese herbs that can treat hyperuricemia and xanthine oxidase (XO) Point combination mode. The results showed that 51 of the compounds had better scoring functions and a more stable binding mode than allopurinol used. Among them, the highest scoring functions of Taxifolin-3-O-α-L-rhamnoside, Astaxanthin and Polypoxigenin are also predicted to have good oral drug properties and can be used to develop novel xanthine oxidase Enzyme inhibitors.