Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage
Objective:To explore the multi-target effects of Bushen Zhuangjin decoction (BSZJD) in delaying cataplasia of articular cartilage from the molecular level, and give a pharmacodynamic illustration for the theory of"treatment for flaccidity aims at the origin".Methods:Based on the simulation...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Editorial Office of Rehabilitation Medicine
2018-04-01
|
| Series: | 康复学报 |
| Subjects: | |
| Online Access: | http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2018.02032 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1841536990328127488 |
|---|---|
| author | Chunsong ZHENG Xiaojie XU Suixin HUANG Hongzhi YE |
| author_facet | Chunsong ZHENG Xiaojie XU Suixin HUANG Hongzhi YE |
| author_sort | Chunsong ZHENG |
| collection | DOAJ |
| description | Objective:To explore the multi-target effects of Bushen Zhuangjin decoction (BSZJD) in delaying cataplasia of articular cartilage from the molecular level, and give a pharmacodynamic illustration for the theory of"treatment for flaccidity aims at the origin".Methods:Based on the simulation platforms of molecular docking and biological network, the targets of cataplasia of articular cartilage including matrix metalloproteinase (MMP) -1, MMP-2, MMP-3, MMP-7, MMP-8, MMP-9, MMP-11 and MMP-13 were chosen as subject, their active-sites were built by respectively original ligand. The interaction between targets and compounds in BSZJD was studied by molecular docking. BSZJD compound-target network of delaying cataplasia of articular cartilage was constructed. The functional characteristic of BSZJD was studied by biological network.Results:Total of potential active compounds was 106, which mainly belong to saponins, and 33 compounds among them had good interaction with one target, while 40 and 33 compounds had good interaction with two targets and more than two targets, respectively. The average number of targets was 2.3 in each compound contained in compound-target network model, and every target was related to 13.2 compounds on average. Moreover, the majority of compounds acted on few targets, while three compounds acted on a large number of targets, up to a maximum of seven. The relations between BSZJD compounds and targets followed the power function <italic>p</italic> (<italic>k</italic>) =<italic>k</italic><sup>-1.6429</sup>, which revealed the interaction between BSZJD compounds and targets existed the nonlinear regulation pattern of"one to many, many to one".Conclusion:BSZJD effects for delaying cataplasia of articular cartilage exist multi-target effects. Furthermore, the compounds in BSZJD work mainly by ways of promiscuous drug in the therapy of OA. This comes up an explanation about BSZJD therapeutical effect for OA based on the theory of"treatment for flaccidity aims at the origin". The results also provide a certain reference and inspiration for discovering new drugs from BSZJD for treatment of OA. |
| format | Article |
| id | doaj-art-75e173a3489e465fa84fc8517309c4c8 |
| institution | Kabale University |
| issn | 2096-0328 |
| language | English |
| publishDate | 2018-04-01 |
| publisher | Editorial Office of Rehabilitation Medicine |
| record_format | Article |
| series | 康复学报 |
| spelling | doaj-art-75e173a3489e465fa84fc8517309c4c82025-01-14T10:05:10ZengEditorial Office of Rehabilitation Medicine康复学报2096-03282018-04-0128323623127023Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular CartilageChunsong ZHENGXiaojie XUSuixin HUANGHongzhi YEObjective:To explore the multi-target effects of Bushen Zhuangjin decoction (BSZJD) in delaying cataplasia of articular cartilage from the molecular level, and give a pharmacodynamic illustration for the theory of"treatment for flaccidity aims at the origin".Methods:Based on the simulation platforms of molecular docking and biological network, the targets of cataplasia of articular cartilage including matrix metalloproteinase (MMP) -1, MMP-2, MMP-3, MMP-7, MMP-8, MMP-9, MMP-11 and MMP-13 were chosen as subject, their active-sites were built by respectively original ligand. The interaction between targets and compounds in BSZJD was studied by molecular docking. BSZJD compound-target network of delaying cataplasia of articular cartilage was constructed. The functional characteristic of BSZJD was studied by biological network.Results:Total of potential active compounds was 106, which mainly belong to saponins, and 33 compounds among them had good interaction with one target, while 40 and 33 compounds had good interaction with two targets and more than two targets, respectively. The average number of targets was 2.3 in each compound contained in compound-target network model, and every target was related to 13.2 compounds on average. Moreover, the majority of compounds acted on few targets, while three compounds acted on a large number of targets, up to a maximum of seven. The relations between BSZJD compounds and targets followed the power function <italic>p</italic> (<italic>k</italic>) =<italic>k</italic><sup>-1.6429</sup>, which revealed the interaction between BSZJD compounds and targets existed the nonlinear regulation pattern of"one to many, many to one".Conclusion:BSZJD effects for delaying cataplasia of articular cartilage exist multi-target effects. Furthermore, the compounds in BSZJD work mainly by ways of promiscuous drug in the therapy of OA. This comes up an explanation about BSZJD therapeutical effect for OA based on the theory of"treatment for flaccidity aims at the origin". The results also provide a certain reference and inspiration for discovering new drugs from BSZJD for treatment of OA.http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2018.02032Bushen Zhuangjin decoctionarticular cartilage degenerationosteoarthritismulti-targetcomputer simulation |
| spellingShingle | Chunsong ZHENG Xiaojie XU Suixin HUANG Hongzhi YE Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage 康复学报 Bushen Zhuangjin decoction articular cartilage degeneration osteoarthritis multi-target computer simulation |
| title | Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage |
| title_full | Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage |
| title_fullStr | Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage |
| title_full_unstemmed | Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage |
| title_short | Computation Simulation Research of Bushen Zhuangjin Decoction on Multi-target Effects in Delaying Cataplasia of Articular Cartilage |
| title_sort | computation simulation research of bushen zhuangjin decoction on multi target effects in delaying cataplasia of articular cartilage |
| topic | Bushen Zhuangjin decoction articular cartilage degeneration osteoarthritis multi-target computer simulation |
| url | http://kfxb.publish.founderss.cn/thesisDetails#10.3724/SP.J.1329.2018.02032 |
| work_keys_str_mv | AT chunsongzheng computationsimulationresearchofbushenzhuangjindecoctiononmultitargeteffectsindelayingcataplasiaofarticularcartilage AT xiaojiexu computationsimulationresearchofbushenzhuangjindecoctiononmultitargeteffectsindelayingcataplasiaofarticularcartilage AT suixinhuang computationsimulationresearchofbushenzhuangjindecoctiononmultitargeteffectsindelayingcataplasiaofarticularcartilage AT hongzhiye computationsimulationresearchofbushenzhuangjindecoctiononmultitargeteffectsindelayingcataplasiaofarticularcartilage |