基于虚拟筛选的丹参促成骨化合物筛选及活性验证

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摘要目的: 借助虚拟筛选技术对丹参促成骨化合物进行筛选并通过体外实验对其活性进行验证。方法: TCMSP数据库查询丹参的活性成分；通过Autodock vina进行分子对接，CCK-8实验考察对细胞的增殖作用，碱性磷酸酶（ALP）活性实验、DAPI-鬼笔环肽双染以及茜素红染色观察促成骨作用。结果: 根据分子对接及文献检索最终筛选得到丹参素、丹酚酸B、丹参酮ⅡA和隐丹参酮4种活性成分。CCK-8实验结果显示，丹酚酸B能够促进MC3T3E1小鼠前成骨细胞的增殖。ALP活性实验发现，丹参素和丹酚酸B能显著增加MC3T3-E1细胞的ALP活性。DAPI-鬼笔环肽双染及茜素红染色实验进一步证明了丹酚酸B对MC3T3E1细胞具有一定的促成骨作用。结论:通过分子对接技术筛选出来的丹酚酸B在经过活性验证后，证明其具有一定的促成骨作用。

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关键词 ：丹参, 促成骨, 分子对接, 丹酚酸B, 虚拟筛选, MC3T3-E1小鼠前成骨细胞

Abstract：Objective： To screen bonepromoting compounds from Salvia miltiorrhiza by molecular docking technology and verify their activity in vitro. Methods： TCMSP database was used to query the active components of Salvia miltiorrhiza. Molecular docking was performed by Autodock vina. Cell proliferation was investigated by CCK-8 assay. Alkaline phosphatase （ALP) activity test, DAPI-Photopeptide double staining and alizarin red staining were used to observe the promoting effect on bone. Results： Four active components, including danshensu, salvianolic acid B, tanshinone ⅡA and cryptotanshinone, were obtained by preliminary screening. CCK8 results showed that salvianolic acid B could promote the proliferation of preosteoblasts in MC3T3-E1 mouse preosteoblast cells. ALP activity assay showed that danshensu and salvianolic acid B significantly increased ALP activity. The results showed that salvianolic acid B could promote bone formation in MC3T3-E1 cells by DAPI-Phopeptide double staining and alizarin red staining. Conclusion： Salvianolic acid B screened by molecular docking technology is proved to exert certain osteogenic effect after activity verification.

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收稿日期: 2021-12-23

基金资助:上海市嘉定区卫健委重点课题（2020ZD03）；上海健康医学院基金项目（20MC2020004）；上海中医药大学医疗保健结合项目(YYKC202101020)

通讯作者: 常庆（通讯作者），副研究员，硕士生导师，E-mail：jd_changq@sumhs.edu.cn

作者简介: 周紫艳（1997—），女，硕士研究生；

引用本文:

周紫艳，孙苗苗，唐晔翎，等,. 基于虚拟筛选的丹参促成骨化合物筛选及活性验证[J]. 江苏大学学报:医学版, 2022, 32(05): 444-451. ZHOU Ziyan1， SUN Miaomiao1， TANG Yeling1， LIANG Pengchen2， LIANG Dongyu3， CHANG Qing1,3. Screening and activity verification of osteogenic compounds from Salvia miltiorrhiza based on virtual screening#br#. Journal of Jiangsu University(Medicine Edition), 2022, 32(05): 444-451.

链接本文:

http://zzs.ujs.edu.cn/xbyxb/CN/ 或 http://zzs.ujs.edu.cn/xbyxb/CN/Y2022/V32/I05/444

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