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[1]鄭春松,葉蕻芝,付長龍,等.應(yīng)用計(jì)算機(jī)模擬技術(shù)比較川芎與當(dāng)歸的分子特征[J].中醫(yī)正骨,2017,29(11):20-25.
　ZHENG Chunsong,YE Hongzhi,FU Changlong,et al.Comparison of ligusticum chuanxiong and angelica sinensis in molecular characteristics by using computer simulation technology[J].The Journal of Traditional Chinese Orthopedics and Traumatology,2017,29(11):20-25.
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應(yīng)用計(jì)算機(jī)模擬技術(shù)比較川芎與當(dāng)歸的分子特征()
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《中醫(yī)正骨》[ISSN:1001-6015/CN:41-1162/R]

卷:
第29卷
期數(shù):
2017年11期
頁碼:
20-25
欄目:
基礎(chǔ)研究
出版日期:
2017-11-20

文章信息/Info

Title:
Comparison of ligusticum chuanxiong and angelica sinensis in molecular characteristics by using computer simulation technology
作者:
鄭春松1; 葉蕻芝1; 付長龍2; 葉錦霞2; 劉獻(xiàn)祥1
1.福建中醫(yī)藥大學(xué),福建 福州 350122; 2.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):
ZHENG Chunsong1; YE Hongzhi1; FU Changlong2; YE Jinxia2; LIU Xianxiang1
1.Fujian University of Traditional Chinese Medicine,Fuzhou 350122,Fujian,China 2.Fujian Key Laboratory of Integrated Medicine on Geriatrics,Fuzhou 350122,Fujian,China
關(guān)鍵詞:
川芎;  當(dāng)歸;  骨關(guān)節(jié)炎;  計(jì)算機(jī)模擬
Keywords:
Key words ligusticum chuanxiong;  angelica sinensis;  osteoarthritis;  computer simulation
摘要:
目的:比較川芎和當(dāng)歸的分子特征。方法:通過檢索北京大學(xué)天然產(chǎn)物庫,檢索出川芎中的化合物89個(gè)、當(dāng)歸中的化合物90個(gè),在Discovery studio模擬平臺(tái)上建立川芎和當(dāng)歸化合物分子數(shù)據(jù)集,依托定量構(gòu)效關(guān)系平臺(tái),分析2種中藥中化合物分子數(shù)據(jù)集的化學(xué)空間特征。通過檢索TTD數(shù)據(jù)庫和相關(guān)文獻(xiàn),確定白細(xì)胞介素(interleukin,IL)1β、IL-6 和腫瘤壞死因子-α(tumor necrosis factor-α,TNF-α)為川芎和當(dāng)歸治療骨關(guān)節(jié)炎(osteoarthritis,OA)疼痛的作用靶點(diǎn),從RCSB蛋白數(shù)據(jù)庫下載其蛋白質(zhì)-配體復(fù)合物結(jié)構(gòu),在Discovery studio模擬平臺(tái)上建立其蛋白分子數(shù)據(jù)集。利用分子對(duì)接和生物網(wǎng)絡(luò)技術(shù),分別構(gòu)建川芎和當(dāng)歸化合物-OA疼痛靶點(diǎn)作用網(wǎng)絡(luò),并比較其特征。結(jié)果:川芎和當(dāng)歸化合物分子數(shù)據(jù)集既具有相同或相近的化學(xué)空間,又具有不同的化學(xué)空間。川芎和當(dāng)歸化合物分子數(shù)據(jù)集化學(xué)空間中的分子量、氫鍵受體數(shù)目比較,組間差異均有統(tǒng)計(jì)學(xué)意義(t=2.549,P=0.012; χ2=29.825,P=0.002); 二者的脂水分配系數(shù)、氫鍵給體數(shù)目比較,組間差異均無統(tǒng)計(jì)學(xué)意義(t=1.583,P=0.115; χ2=4.658,P=0.793)。川芎和當(dāng)歸化合物-OA疼痛靶點(diǎn)作用網(wǎng)絡(luò)顯示川芎和當(dāng)歸中的活性成分?jǐn)?shù)目分別為26個(gè)和15個(gè),且主要活性成分均為苯酞類化合物。2種中藥的化合物-OA疼痛靶點(diǎn)作用網(wǎng)絡(luò)的度、路中心、最近距離中心、拓?fù)湎禂?shù)比較,組間差異均無統(tǒng)計(jì)學(xué)意義(χ2=6.422,P=0.491; t=-0.446,P=0.658; t=-1.908,P=0.063; t=-1.205,P=0.234); 2種中藥的化合物-OA疼痛靶點(diǎn)作用網(wǎng)絡(luò)的平均最短路徑長度比較,差異有統(tǒng)計(jì)學(xué)意義(t=2.032,P=0.048)。結(jié)論:川芎和當(dāng)歸中所含化合物在化學(xué)空間及作用網(wǎng)絡(luò)特征方面存在一定程度的相似性,但在治療OA疼痛方面,川芎比當(dāng)歸擁有更多的活性成分,二者配伍后具有更多樣的理化性質(zhì),且存在潛在的協(xié)同作用。
Abstract:
ABSTRACT Objective:To compare the molecular characteristics of ligusticum chuanxiong with those of angelica sinensis.Methods:Eighty-nine and ninety chemical compounds were searched out from ligusticum chuanxiong and angelica sinensis respectively by searching Peking University Natural Product Library to build ligusticum chuanxiong and angelica sinensis chemical compound molecular datasets on the Discovery studio simulation platform,and the chemical spatial characteristics of chemical compound molecular datasets of the two Chinese drugs were analyzed relying on the quantitative structure-activity relationship platform.Interleukin(IL)1β,IL-6 and tumor necrosis factor-α(TNF-α)were identified as the targets of ligusticum chuanxiong and angelica sinensis for treatment of OA pain through retrieving TTD database and related literatures,and their protein-ligand compound structures were downloaded from RCSB protein database and the molecular datasets of protein were built on the Discovery studio simulation platform.The network of interaction between chemical compounds of ligusticum chuanxiong and targets of OA pain and between chemical compounds of angelica sinensis and targets of OA pain were built respectively by using molecular docking and bio-network technology,and their characteristics were compared with each other.Results:The chemical compound molecular dataset of ligusticum chuanxiong was the same as or similar to that of angelica sinensis in chemical space,while they had other different chemical space.There was statistical difference in the molecular weight and number of hydrogen-bond acceptor between chemical space of chemical compound molecular dataset of ligusticum chuanxiong and that of angelica sinensis(t=2.549,P=0.012; χ2=29.825,P=0.002),and there was no statistical difference in lipid-water partition coefficients and the number of hydrogen-bond donor between them(t=1.583,P=0.115; χ2=4.658,P=0.793).The network of interaction between chemical compounds of ligusticum chuanxiong and targets of OA pain and between chemical compounds of angelica sinensis and targets of OA pain showed that the number of active ingredients in ligusticum chuanxiong and angelica sinensis were 26 and 15 repectively,and the active ingredients were mainly phthalides.There was no statistical difference between the 2 Chinese drugs in the degree,betweenness centrality,closest distance centrality and topological coefficient of network of interaction between chemical compounds and targets of OA pain(χ2=6.422,P=0.491; t=-0.446,P=0.658; t=-1.908,P=0.063; t=-1.205,P=0.234).There was statistical difference between the 2 Chinese drugs in the average minimal path length of network of interaction between chemical compounds and targets of OA pain(t=2.032,P=0.048).Conclusion:The chemical compound contained in ligusticum chuanxiong is similar to that contained in angelica sinensis in chemical spaces and characteristics of interaction network to a certain degree,however,ligusticum chuanxiong has more active ingredients than angelica sinensis for treatment of OA pain.The combination of the two drugs has more physico-chemical properties and the two drugs have potential synergistic effect.

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備注/Memo

備注/Memo:
基金項(xiàng)目:國家自然科學(xué)基金面上項(xiàng)目(81573801); 福建省自然科學(xué)基金項(xiàng)目(2015J01338) 通訊作者:劉獻(xiàn)祥 E-mail:[email protected]
更新日期/Last Update: 2018-04-02