目的 优选抗HIV中药复方,通过复方小分子数据库的构建和类药性分析,为复方抗HIV活性分子研究奠定数据库基础。方法 查阅文献和国内专利搜集抗HIV中药复方,优选复方确定研究对象,在中药系统药理学数据库和分析平台(traditional chinese medicine systems pharmacology database and analysis platform, TCMSP)分别下载该复方单味中药化学成分,构建复方小分子数据库,并基于“Lipinski规则”进行类药性分析。结果 检索得到48个抗HIV复方,其中单味中药组成明确的复方有11个,优选双黄连粉针剂为研究对象,构建双黄连粉针剂复方小分子数据库,命名为SHLMD,包括481个化合物,包含萜类(121个)、黄酮类(61个)、苯丙素类(31个)和有机酸及其酯类(23个)等11类化合物,以萜类和黄酮类化合物居多。基于“Lipinski规则”筛选得到323个化合物,组成的新数据库命名为Lipinski-SHLMD。结论 双黄连粉针剂是适合优先展开研究的抗HIV中药复方,构建的SHLMD为双黄连粉针剂的分子研究奠定了数据库基础,利用“Lipinski规则”初筛突出了研究重点。
Abstract
Objective To lay a material basis for the study on anti-HIV active molecules of Traditional Chinese Medicine(TCM) compounds by building a small molecule database of the compounds and conducting drug-like analysis. Methods Anti-HIV TCM compounds were collected and selected by referring to the literature and domestic patents, and the targets of research object were set. The chemical ingredients of the single TCM compounds were downloaded from TCMSP. A small molecule database of the compounds was built and drug-like analysis was performed based on the “Lipinski’s rules”. Results A total of 48 anti-HIV compounds were obtained, and compositions of eleven of these compounds were clear. Shuanghuanglian powder injection was chosen as the target of research. The small molecule database of Shuanghuanglian powder injection, which was named SHLMD, included 481 compounds that were of eleven types, including 121 terpenoids, 61 flavonoids, 31 phenylpropanoids and 23 organic acids and their esters. Terpenoids and flavonoids made up the majority. Based on the “Lipinski’s rules”, 323 compounds were screened and the new database was named Lipinski-SHLMD. Conclusions Shuanghuanglian powder injection is suitable for a high priority study among the anti-HIV TCM compounds. SHLMD can serve as a database for molecular study of Shuanghuanglian powder injection. The preliminary screening result based on “Lipinski’s rules” highlights the key areas of research.
关键词
艾滋病 /
中药复方 /
双黄连粉针剂 /
数据库 /
Lipinski规则
Key words
HIV /
Traditional Chinese Medicine compound /
Shuanghuanglian powder injection /
database /
Lipinski’s rules
{{custom_sec.title}}
{{custom_sec.title}}
{{custom_sec.content}}
参考文献
[1] 李爱秀. 多靶点药物的研究及筛选策略的提出[J]. 武警后勤学院学报: 医学版, 2013, 22(11): 1030-1034.
[2] Liu Z, Li X, Yang J, et al. Differences in acquired immune deficiency syndrome treatment and evaluation strategies between Chinese and Western Medicine[J]. J Trad Chin Med, 2015, 35(6): 718-722.
[3] 梁桢桢, 窦永起. 以HIF-1α为靶标的中药抗肿瘤研究进展[J]. 武警医学, 2017, 28(11): 1183-1186.
[4] 马克信, 王玉贤, 王飞雪,等. 基于“毒损脑络”病机理论研制抗缺血性中风优效方剂的网络药理学研究思路[J]. 北京中医药, 2013, 32(7): 487-489.
[5] Ru J, Li P, Wang J, et al. TCMSP: a database of systems pharmacology for drug discovery from herbal medicines[J]. J Cheminform, 2014, 6(1): 13.
[6] 朱瑞新. 计算机辅助药物设计: 基本方法原理概要与实践详解[M]. 大连:大连理工大学出版社, 2011:211.
[7] 张 洁, 谭初兵, 徐为人. Lipinski五规则的研究进展[J]. 药物评价研究, 2011, 34(6): 451-455.
[8] 邓联柏, 李爱秀, 靳玉瑞, 等. 中药抗艾滋病复方中单味中药的运用情况分析[J].中医学报, 2013, 28(177): 155-157.
[9] 陈子瑶, 邓 鑫, 梁 健,等. 中医药防治艾滋病的研究进展[J]. 广西医学, 2013, 35(11): 1534-1538.
[10] 曹 玺. 治疗艾滋病中药复方制剂的进展[J]. 云南中医中药杂志, 2010, 31(12): 65-69.
[11] 汤学艳. 艾滋病防治中中医药的应用作用探讨[J]. 内蒙古中医药, 2016, 35(8): 154-155.
[12] 李艳萍, 和丽生, 赵 远,等. 治疗艾滋病中药复方制剂研究现状与新思路[J]. 中草药, 2014, 45(3): 303-307.
[13] 张妍玲, 张涛源, 陈集双. 双黄连粉针剂治疗艾滋病的临床观察[J]. 山西医科大学学报, 1999, 30(2): 177-179.
[14] 李泽琳, 王仲民, 刘学周, 等. 祛毒增宁胶囊治疗艾滋病的疗效观察[J]. 中华实验和临床病毒学杂志, 2004, 18(4): 305-307.
[15] Cheng B H, Zhou X, Wang Y, et al. Herb-drug interaction between an anti-HIV Chinese herbal SH formula and atazanavir in vitro, and in vivo[J]. J Ethnopharmacol, 2015, 162(5): 369-376.
[16] 徐焕新, 魏继童. 小柴胡汤联合西药治疗艾滋病45例[J]. 中国中医药现代远程教育, 2014, 12(19): 55-56.
[17] 闫利源. 扶阳解毒颗粒及对艾滋病无症状期客观指标的影响研究[D]. 成都: 成都中医药大学, 2012.
[18] 彭 勃, 田圣志, 田圣勋, 等. 爱可扶正片抗HIV/AIDS的作用和机理研究[C]. 第三届国际传统医药大会文集. 2004: 267.
[19] 姜 枫, 顾侦芳, 李政伟, 等. 扶正排毒颗粒对人类免疫缺陷病毒感染者[J]. 时珍国医国药, 2013, 24(2): 302-303.
[20] 时 丹. 乾坤宁片抗HIV/AIDS的随机双盲安慰剂对照临床研究[J]. 中华中医药学刊, 2003, 21(9): 1472-1474.
[21] 莫以贤. 中药克艾特治疗HIV/AIDS七年临床总结报告[A]. 中华中医药杂志编辑部. 现代医学诊断指标在中医药诊断治疗中的应用文集[C]. 北京: 中华中医药杂志社, 2008: 55-58.
[22] 黎 明, 吴照运, 梁 兵, 等. 复方三黄散颗粒治疗艾滋病41例报告[J]. 中国艾滋病性病, 2006, 12(1): 21-23.
[23] 李 凯, 李爱秀, 靳玉瑞,等. 天然产物来源的抗HIV-1多靶点抑制剂研究进展[J]. 中草药, 2015, 46(12): 1840-1848.
[24] 黄荣师. 中医药治疗艾滋病研究进展[J]. 中医学报, 2015, 30(3): 330-332.
[25] 朱海林, 王振洲, 高 爽, 等. 中药作用靶点的预测及发现方法研究进展[J]. 特产研究, 2015, 37(4): 64-68.
基金
国家自然科学基金项目(81241114, 30472166);天津市科技攻关计划重点科技攻关专项基金资助项目(06YFGZSH07000);武警后勤学院研究生创新课题(WHYC201610, WHYC201605)
PDF(943 KB)
