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[1]王圣杰,鄭春松,朱曉勤,等.應(yīng)用計(jì)算機(jī)模擬技術(shù)探討人參和當(dāng)歸配伍延緩關(guān)節(jié)軟骨退變的協(xié)同作用機(jī)制[J].中醫(yī)正骨,2020,32(11):1-7.
　WANG Shengjie,ZHENG Chunsong,ZHU Xiaoqin,et al.A study of mechanisms of the synergistic effects of combination of ginseng and angelica sinensis in delaying articular cartilage degeneration by using computer simulation technology[J].The Journal of Traditional Chinese Orthopedics and Traumatology,2020,32(11):1-7.
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應(yīng)用計(jì)算機(jī)模擬技術(shù)探討人參和當(dāng)歸配伍延緩關(guān)節(jié)軟骨退變的協(xié)同作用機(jī)制()
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《中醫(yī)正骨》[ISSN:1001-6015/CN:41-1162/R]

卷:
第32卷
期數(shù):
2020年11期
頁(yè)碼:
1-7
欄目:
基礎(chǔ)研究
出版日期:
2020-11-20

文章信息/Info

Title:
A study of mechanisms of the synergistic effects of combination of ginseng and angelica sinensis in delaying articular cartilage degeneration by using computer simulation technology
作者:
王圣杰1; 鄭春松2; 朱曉勤3; 付長(zhǎng)龍2; 葉蕻芝2
(1.福建中醫(yī)藥大學(xué)藥學(xué)院,福建 福州 350122; 2.福建中醫(yī)藥大學(xué)中西醫(yī)結(jié)合研究院,福建 福州 350122; 3.福建省中西醫(yī)結(jié)合老年性疾病重點(diǎn)實(shí)驗(yàn)室,福建 福州 350122)
Author(s):
WANG Shengjie1; ZHENG Chunsong2; ZHU Xiaoqin3; FU Changlong2; YE Hongzhi2
1.Pharmaceutical college of Fujian University of Traditional Chinese Medicine,Fuzhou 350122,Fujian,China2.Academy of Integrated Medicine affiliated to Fujian University of Traditional Chinese Medicine,Fuzhou 350122,Fujian,China3.Fujian Key Laboratory of Integrated Medicine on Geriatrics,Fuzhou 350122,Fujian,China
關(guān)鍵詞:
人參;  當(dāng)歸;  藥對(duì);  中藥配伍;  骨關(guān)節(jié)炎;  軟骨; 關(guān)節(jié);  計(jì)算機(jī)模擬
Keywords:
ginseng;  angelica sinensis;  paired drugs;  compatibility(TCD);  osteoarthritis;  cartilage; articular;  computer simulation
摘要:
目的:探討人參和當(dāng)歸配伍延緩關(guān)節(jié)軟骨退變的協(xié)同作用機(jī)制。方法:①?gòu)谋本┐髮W(xué)天然產(chǎn)物庫(kù)和中藥系統(tǒng)藥理學(xué)數(shù)據(jù)庫(kù)及分析平臺(tái)等數(shù)據(jù)庫(kù),檢索出190個(gè)人參的化學(xué)成分和125個(gè)當(dāng)歸的化學(xué)成分,構(gòu)建各自的化學(xué)成分?jǐn)?shù)據(jù)集; 從化學(xué)結(jié)構(gòu)角度進(jìn)行聚類(lèi)分析,并計(jì)算二者的全局指紋相似度。②依托定量構(gòu)效關(guān)系及主成分分析平臺(tái),分析人參和當(dāng)歸化學(xué)成分?jǐn)?shù)據(jù)集的化學(xué)空間。③以基質(zhì)金屬蛋白酶(matrix metalloproteinase,MMP)-1、MMP-3、MMP-13、聚蛋白多糖酶1(a disintegrin and metalloproteinase with thrombospondin motifs-4,ADAMTS-4)和聚蛋白多糖酶2(ADAMTS-5)為延緩關(guān)節(jié)軟骨退變的靶點(diǎn),利用分子對(duì)接和生物網(wǎng)絡(luò)等平臺(tái),研究其與人參、當(dāng)歸中化學(xué)成分的相互作用,并構(gòu)建人參和當(dāng)歸延緩關(guān)節(jié)軟骨退變的化合物-靶點(diǎn)網(wǎng)絡(luò),分析人參和當(dāng)歸配伍延緩關(guān)節(jié)軟骨退變的協(xié)同作用機(jī)制。結(jié)果:①對(duì)人參和當(dāng)歸化學(xué)成分?jǐn)?shù)據(jù)集進(jìn)行聚類(lèi),發(fā)現(xiàn)人參和當(dāng)歸化學(xué)成分?jǐn)?shù)據(jù)集在第1、2、3、4、5、7、8、9、10類(lèi)存在交集,但在第6類(lèi)僅出現(xiàn)當(dāng)歸的化學(xué)成分; 對(duì)2個(gè)數(shù)據(jù)集的全局指紋進(jìn)行比較,發(fā)現(xiàn)其相似度分值為0.621 8。②人參和當(dāng)歸化學(xué)成分?jǐn)?shù)據(jù)集存在部分相同或相近的化學(xué)空間分布。③人參化合物-靶點(diǎn)網(wǎng)絡(luò)顯示人參具有40個(gè)延緩關(guān)節(jié)軟骨退變的潛在化合物,其藥效物質(zhì)基礎(chǔ)主要為揮發(fā)油類(lèi)、生物堿類(lèi)、黃酮類(lèi)、脂肪酸類(lèi),核心作用靶點(diǎn)為MMP-1、ADAMTS-5、MMP-3、ADAMTS-4和MMP-13; 當(dāng)歸化合物-靶點(diǎn)網(wǎng)絡(luò)顯示當(dāng)歸具有10個(gè)延緩關(guān)節(jié)軟骨退變的潛在化合物,其藥效物質(zhì)基礎(chǔ)主要為揮發(fā)油類(lèi)、生物堿類(lèi)、磷脂類(lèi)、脂肪酸類(lèi),核心作用靶點(diǎn)為ADAMTS-5、MMP-1和MMP-3。結(jié)論:人參與當(dāng)歸在化學(xué)結(jié)構(gòu)特征及化學(xué)空間分布上具有很大程度的相似性,配伍后具有更廣的化學(xué)空間分布、更多的潛在活性物質(zhì)種類(lèi)和數(shù)量,可通過(guò)作用于相同及不同靶點(diǎn),在延緩關(guān)節(jié)軟骨退變方面起到協(xié)同作用。
Abstract:
To explore the mechanisms of the synergistic effects of combination of ginseng and angelica sinensis in delaying articular cartilage degeneration.Methods:One hundred and ninety chemical components of ginseng and 125 chemical components of angelica sinensis were searched out from Peking University Natural Product Library and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)respectively to build corresponding chemical components datasets.The cluster analysis of the two Chinese drugs was performed according to their chemical structures,and the global fingerprint-based similarity between them were calculated.The chemical spaces of chemical components datasets of ginseng and angelica sinensis were analyzed relying on the quantitative structure-activity relationship and principal component analysis platform.Matrix metalloproteinase(MMP)-1,MMP-3,MMP-13,a disintegrin and metalloproteinase with thrombospondin motifs-4(ADAMTS-4)and ADAMTS-5 were taken as the targets for delaying articular cartilage degeneration.The interactions between chemical components of ginseng and angelica sinensis and these targets were researched and the compound-target network of the two drugs for delaying articular cartilage degeneration was built by using molecular docking and bio-network technology for analyzing the synergistic effects of combination of ginseng and angelica sinensis in delaying articular cartilage degeneration.Results:The cluster analysis on chemical components datasets of ginseng and angelica sinensis was performed,and the results showed that there were intersections in the 1st,2nd,3rd,4th,5th,7th,8th,9th and 10th category,while only the chemical compound of angelica sinensis was found in the 6th category.The global fingerprint was compared between the two datasets,and the results showed that the similarity score was 0.621 8.The chemical spatial distribution of the chemical components datasets of ginseng were partially identical or similar to that of angelica sinensis.The compound-target networks of ginseng and angelica sinensis showed that there were 40 and 10 potential compounds in ginseng and angelica sinensis respectively for delaying articular cartilage degeneration,and the main pharmacodynamic material basis were volatile oils,alkaloids,flavonoids and fatty acids in ginseng and volatile oils,alkaloids,phospholipids and fatty acids in angelica sinensis,and the core therapeutic targets were MMP-1,ADAMTS-5,MMP-3,ADAMTS-4 and MMP-13 for ginseng and ADAMTS-5,MMP-1 and MMP-3 for angelica sinensis.Conclusion:The ginseng has great similarities to the angelica sinensis in chemical structure characteristics and chemical spatial distributions.The combination of the two drugs has wider distribution in chemical space and more types and quantities of potential active substances,and the two drugs have synergistic effects in delaying articular cartilage degeneration through acting on the same and different targets.

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備注/Memo

備注/Memo:
基金項(xiàng)目:福建省自然科學(xué)基金項(xiàng)目(2019J01354)
通訊作者:葉蕻芝 E-mail:[email protected]
更新日期/Last Update: 2020-11-20