摘要
目的:基于计算机平台构建活血化瘀中药3D结构数据库,以期为研究者提供一个直观的活血化瘀中药小分子配体库。方法:基于TCSMP数据库信息结合PubChem数据库得到活血化瘀中药化学成分。基于SYBYL2.1.1对活血化瘀中药小分子加氢、加电荷及能量优化处理。所有活血化瘀中药化合物3D结构的生成通过SYBYL2.1.1中能量最小化模块实现。根据Lipinski规则筛选活血化瘀中药关键活性成分。结果:基于TCMSP收集活血化瘀中药化学成分1162个。从1162个活血化瘀中药化学成分共筛选出145个化学成分,符合Lipinski规则,具备氢键受体数(HBD)<10,分子量(MW)<500,氢键供体数(HBA)<5,生物利用度(OB)>30%,类药性(DL)>0.18,脂水分配系数(AlogP)<5。结论:初步建立活血化瘀中药小分子配体库,可为研究者发现心血管疾病的先导化合物提供理论依据。
Objective:To construct 3D structure database of blood-activating and stasis-removing Chinese medicinal based on computer platform,thus to provide researchers with an intuitive library of small molecular ligand of blood-activating and stasis-removing Chinese medicinal.Methods:Based on the information of TCSMP database and PubChem database,the chemical constituents were obtained from blood-activating and stasis-removing Chinese medicinal.Based on SYBYL2.1.1,small molecules of the herbs were hydrogenated,charged and energy optimized.The formation of 3D structures of all blood-activating and stasis-removing Chinese medicinal is realized through energy minimization module in SYBYL2.1.1.Key active ingredients of the herbs were screened according to Lipinski rule.Results:1162 chemical constituents of the herbs were collected based on TCMSP.A total of 145 chemical components were screened out from the total of 1162 chemical components of blood-activating and stasis-removing Chinese medicinal,which were in accordance with Lipinski rule.The number of hydrogen bond receptors(HBD)was less than 10,molecular weight(MW)was lower than 500,hydrogen bond donor number(HBA)was less than 5,bioavailability(OB)was larger than 30%,drug-likeness(DL)was more than 0.18,and lipid water distribution coefficient(AlogP)was lower than 5.Conclusion:The small molecule ligand library of blood-activating and stasis-removing Chinese medicinal was established,which can provide theoretical basis for researchers to find the leading compounds of cardiovascular diseases.
作者
尹玉玲
李亚辉
冯俐
宋今辉
熊浪龙
肖荣锋
YIN Yuling;LI Yahui;FENG Li;SONG Jinhui;XIONG Langlong;XIAO Rongfeng(Guizhou University of Traditional Chinese Medicine, Guiyang 550025, China)
出处
《中医药信息》
2020年第4期36-39,共4页
Information on Traditional Chinese Medicine
基金
贵州中医药大学大学生创新创业训练计划项目(贵中医大创合字〔2019〕1号)。
关键词
活血化瘀中药
小分子优化
3D结构
Lipinski规则
Blood-activating and stasis-removing Chinese medicinal
Small molecule optimization
3D structure
Lipinski’s rules
