scholarly journals Pharmacological Mechanisms of Tinglizi against Chronic Heart Failure Determined by Network Pharmacology and Molecular Docking

2022 ◽  
Vol 2022 ◽  
pp. 1-11
Author(s):  
Liangtao Luo ◽  
Haowen Wang ◽  
Guowei Huang ◽  
Lu Zhang ◽  
Xiuwei Li ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Kegg Pathway ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Advanced Glycation ◽  
Pathway Enrichment ◽  
Material Basis ◽  
Glycation End Products ◽  
End Products

Objective. Tinglizi has been extensively used to treat chronic heart failure (CHF) in modern times, but the material basis and pharmacological mechanisms are still unclear. To explore the material basis and corresponding potential targets and to elucidate the mechanism of Tinglizi, network pharmacology and molecular docking methods were utilized. Methods. The main chemical compounds and potential targets of Tinglizi were collected from the pharmacological database analysis platform (TCMSP). The corresponding genes of related action targets were queried through gene cards and UniProt database. The corresponding genes of CHF-related targets were searched through Disgenet database, and the intersection targets were obtained by drawing Venn map with the target genes related to pharmacodynamic components. Then, drug targets and disease targets were intersected and put into STRING database to establish a protein interaction network. The “active ingredient-CHF target” network was constructed with Cytoscape 3.8.2. Finally, Gene Ontology (GO) Enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment of intersection targets were analyzed using metascape. With the aid of SYBYL software, the key active ingredients and core targets were docked at molecular level, and the results were visualized by PyMOL software. Molecular docking was carried out to investigate interactions between active compounds and potential targets. Results. A total of 12 active components in Tinglizi were chosen from the TCMSP database, and 193 corresponding targets were predicted. Twenty-nine potential targets of Tinglizi on CHF were obtained, of which nine were the core targets of this study. Twenty GO items were obtained by GO function enrichment analysis ( P < 0.05 ), and 10 signal pathways were screened by KEGG pathway enrichment analysis ( P < 0.05 ), which is closely related to the treatment of CHF by Tinglizi. The constructed drug compound composition action target disease network shows that quercetin, kaempferol, and other active compounds play a key role in the whole network. The results of molecular docking showed that all the key active ingredients, such as quercetin and isorhamnetin, were able to successfully dock with ADRB2 and HMOX1 with a total score above 5.0, suggesting that these key components have a strong binding force with the targets. Conclusion. Through network pharmacology and molecular docking technology, we found that the main components of Tinglizi in the treatment of CHF are quercetin, kaempferol, β-sitosterol, isorhamnetin, and so on. The action targets are beta 2-adrenergic receptor (ADRB2), heme oxygenase 1 (HMOX1), and so on. The main pathways are advanced glycation end products/receptor for advanced glycation end products (AGE-RAGE) signaling pathway in diabetic complications, hypoxia-inducible factor (HIF-1) signaling pathway, estrogen signaling pathway, and so on. They play an integrated role in the treatment of CHF.

scholarly journals The Underlying Mechanism of Chinese Herb of Regulating Marrow in the Treatment of  Osteonecrosis of the Femoral Head Based on Network Pharmacology and Molecular Docking

2021 ◽  
Author(s):  
Xiaojian Wang ◽  
Rui Wang ◽  
Ting Xu ◽  
Hongting Jin ◽  
Peijian Tong ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chinese Medicine ◽  
Signaling Pathway ◽  
Kegg Pathway ◽  
Enrichment Analysis ◽  
Underlying Mechanism ◽  
Chinese Herbs ◽  
Network Pharmacology ◽  
Active Components ◽  
Pathway Enrichment

Abstract Background The lesion of marrow is a crucial factor in orthopedic diseases, which is recognized by orthopedics-traumatology expert from "Zhe-School of Chinese Medicine". The Chinese herbs of regulating marrow has been widely used to treat osteonecrosis of the femoral head (ONFH) in China, while the interaction mechanisms were still elucidated. Thus, we conducted this study to explore the underlying mechanism of the five highest-frequency Chinese herbs of regulating marrow(HF-CHRM) in the treatment of ONFH with the aid of network pharmacology(NP) and molecular docking(MD). Methods The active components and potential targets of HF-CHRM were obtained through several online databases, such as Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP), UniProt database. The gene targets related to ONFH were collected with the help of the OMIM and GeneCards disease-related databases. The "drug- component-target-disease" network and protein-protein interaction(PPI) network of the drug and disease intersecting targets were constructed by using Cytoscape software and the STRING database. R software was used for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses. The MD of critical components and targets was carried out using Autodock Vina and Pymol to validate the binding affinity. Results A total of 54 active components, 1074 drug targets and 195 gene targets were obtained. There were 1219 ONFH related targets. 39 drug and disease intersection targets(representative genes: IL6, TP53, VEGFA, ESR1, IL1B) were obtained and considered potential therapeutic targets. 1619 items were obtained by the GO enrichment analysis, including 1517 biological processes, 10 cellular components and 92 molecular functions, which is mainly related to angiogenesis, bone and lipid metabolism and inflammatory reaction. The KEGG pathway enrichment analysis revealed 119 pathways, including AGE-RAGE signaling pathway, PI3K-Akt signaling pathway and IL-17 signaling pathway. MD results showed that quercetin, wogonin, and kaempferol active components had good affinity with IL6, TP53, and VEGFA core proteins. Conclusion The HF-CHRM can treat ONFH by multi-component, multi-target, and multi-pathway comprehensive action.

scholarly journals Integrating Network Pharmacology and Experimental Validation Deciphers the Mechanism of Guizhi Fuling Wan against Adenomyosis

2021 ◽  
Vol 2021 ◽  
pp. 1-13
Author(s):  
Haoxian Wang ◽  
Jihong Zhang ◽  
Qinqin Zhu ◽  
Xianyun Fu ◽  
Chenjie Li
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Kegg Pathway ◽  
Animal Experiments ◽  
Enrichment Analysis ◽  
Estrogen Signaling ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Pathway Enrichment ◽  
Verification Methods

Aim. This study aimed to predict the key targets and endocrine mechanisms of Guizhi Fuling Wan (GZFLW) in treating adenomyosis (AM) through network pharmacology, molecular docking, and animal experiment verification. Methods. The related ingredients and targets of GZFLW in treating AM were screened out using TCMSP, BATMAN-TCM, SwissTargetPrediction, and PubChem Database. Then, the protein-protein interaction (PPI) analysis and the network of compound-hub targets were constructed. At the same time, the key targets were uploaded to the Metascape Database for KEGG pathway enrichment analysis. After that, the molecular docking technology of the main active components and hub targets was performed. Furthermore, animal experiments were used to verify the results of network pharmacology analysis. Results. A total of 55 active ingredients of GZFLW and 44 overlapping targets of GZFLW in treating AM were obtained. After screening, 25 hub targets were collected, including ESR1, EGF, and EGFR. Then, the KEGG pathway enrichment analysis results indicated that the endocrine therapeutic mechanism of GZFLW against AM is mainly associated with the estrogen signaling pathway, endocrine resistance, and an EGFR tyrosine kinase signaling pathway. Then, molecular docking showed that the significant compounds of GZFLW had a strong binding ability with ERα and EGFR. More importantly, the animal experiments confirmed that the GZFLW could downregulate the abnormal infiltration of the endometrial epithelium into the myometrium and had no interference with the normal sexual cycle. This effect may be directly related to intervening the local estrogen signaling pathway of the endometrial myometrial interface (EMI). It may also be associated with the myometrium cells’ estrogen resistance via GPER/EGFR signaling pathway. Conclusion. The endocrine mechanism of GZFLW in treating AM was explored based on network pharmacology, molecular docking, and animal experiments, which provided a theoretical basis for the clinical application of GZFLW.

Systematic Investigation of Quercetin for Treating Cardiovascular Disease Based on Network Pharmacology

2019 ◽  
Vol 22 (6) ◽  
pp. 411-420 ◽  
Author(s):  
Xian-Jun Wu ◽  
Xin-Bin Zhou ◽  
Chen Chen ◽  
Wei Mao
Keyword(s):  
Cardiovascular Disease ◽  
Cardiovascular Diseases ◽  
Signaling Pathway ◽  
Kegg Pathway ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Therapeutic Effects ◽  
Pathway Enrichment ◽  
Compound Target

Aim and Objective: Cardiovascular disease is a serious threat to human health because of its high mortality and morbidity rates. At present, there is no effective treatment. In Southeast Asia, traditional Chinese medicine is widely used in the treatment of cardiovascular diseases. Quercetin is a flavonoid extract of Ginkgo biloba leaves. Basic experiments and clinical studies have shown that quercetin has a significant effect on the treatment of cardiovascular diseases. However, its precise mechanism is still unclear. Therefore, it is necessary to exploit the network pharmacological potential effects of quercetin on cardiovascular disease. Materials and Methods: In the present study, a novel network pharmacology strategy based on pharmacokinetic filtering, target fishing, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis, compound-target-pathway network structured was performed to explore the anti- cardiovascular disease mechanism of quercetin. Results:: The outcomes showed that quercetin possesses favorable pharmacokinetic profiles, which have interactions with 47 cardiovascular disease-related targets and 12 KEGG signaling pathways to provide potential synergistic therapeutic effects. Following the construction of Compound-Target-Pathway (C-T-P) network, and the network topological feature calculation, we obtained top 10 core genes in this network which were AKT1, IL1B, TNF, IL6, JUN, CCL2, FOS, VEGFA, CXCL8, and ICAM1. KEGG pathway enrichment analysis. These indicated that quercetin produced the therapeutic effects against cardiovascular disease by systemically and holistically regulating many signaling pathways, including Fluid shear stress and atherosclerosis, AGE-RAGE signaling pathway in diabetic complications, TNF signaling pathway, MAPK signaling pathway, IL-17 signaling pathway and PI3K-Akt signaling pathway.

scholarly journals Molecular mechanism underlying the hypolipidemic effect of Shanmei Capsule based on network pharmacology and molecular docking

2021 ◽  
Vol 29 ◽  
pp. 239-256
Author(s):  
Qian Wang ◽  
Lijing Du ◽  
Jiana Hong ◽  
Zhenlin Chen ◽  
Huijian Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Kegg Pathway ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Signal Pathways ◽  
Hypolipidemic Effect ◽  
Active Ingredients ◽  
Pathway Enrichment

BACKGROUND: Shanmei Capsule is a famous preparation in China. However, the related mechanism of Shanmei Capsule against hyperlipidemia has yet to be revealed. OBJECTIVE: To elucidate underlying mechanism of Shanmei Capsule against hyperlipidemia through network pharmacology approach and molecular docking. METHODS: Active ingredients, targets of Shanmei Capsule as well as targets for hyperlipidemia were screened based on database. Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment were performed via Database for Annotation, Visualization, and Integrated Discovery (DAVID) 6.8 database. Ingredient-target-disease-pathway network was visualized utilizing Cytoscape software and molecular docking was performed by Autodock Vina. RESULTS: Seventeen active ingredients in Shanmei Capsule were screened out with a closely connection with 34 hyperlipidemia-related targets. GO analysis revealed 40 biological processes, 5 cellular components and 29 molecular functions. A total of 15 signal pathways were enriched by KEGG pathway enrichment analysis. The docking results indicated that the binding activities of key ingredients for PPAR-α are equivalent to that of the positive drug lifibrate. CONCLUSIONS: The possible molecular mechanism mainly involved PPAR signaling pathway, Bile secretion and TNF signaling pathway via acting on MAPK8, PPARγ, MMP9, PPARα, FABP4 and NOS2 targets.

scholarly journals Material Basis and Mechanism of Chansu Injection for COVID-19 Treatment Based on Network Pharmacology and Molecular Docking Technology

2021 ◽  
Author(s):  
Yong Xu ◽  
Wenpan Peng ◽  
Di Han ◽  
Zhichao Wang ◽  
Fanchao Feng ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Mechanism Of Action ◽  
Kegg Pathway ◽  
Topological Analysis ◽  
Binding Energies ◽  
Network Pharmacology ◽  
Active Constituent ◽  
S Protein ◽  
Pathway Enrichment ◽  
Material Basis

Abstract Background: Coronavirus disease 2019 (COVID-19) is an emerging and rapidly evolving disease with no effective drug treatment. Traditional Chinese medicines have been widely used to treat COVID-19 in China. Chansu and its major active constituent, bufalin, exert broad-spectrum antiviral effects. Although the clinical efficacy of Chansu injection for COVID-19 treatment has been confirmed, its mechanism of action remains unclear. Objectives: In this study, we used network pharmacology and molecular docking technology to explore the potential material basis and mechanism of action of Chansu injection for COVID-19 treatment. Methods: The main components of Chansu injection were determined using high-performance liquid chromatography (HPLC). The PharmMapper, SwissTargetPrediction, SEA, and TCMID databases were used to screen for the active ingredients and therapeutic targets of Chansu injection while the OMIM and GeneCards Suite databases were used to search for COVID-19-related targets. The STRING database was used for protein–protein interaction (PPI) network construction and topological analysis while DAVID was used for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses of the core targets. Molecular docking of the three Chansu injection components (i.e., cinobufagin, resibufogenin, and bufalin) to angiotensin-converting enzyme II, spike (S) protein, 3CL protease, and RNA-dependent RNA polymerase was also carried out. Results: The three Chansu injection compounds were identified using HPLC. A total of 236 drug-related targets and 16,611 disease-related targets were identified, and 77 common targets were determined through mapping. The PPI mapping results revealed 16 core targets obtained through topological analysis and screening. Further, GO and KEGG pathway enrichment analyses revealed that the PI3K and JAK–STAT signaling pathways are the major pathways regulated by Chansu injection in COVID-19 treatment. The molecular docking results suggest that the three Chansu injection components have high binding energies to the S protein. Conclusions: This study revealed that the potential mechanism of Chansu injection for COVID-19 treatment involves multiple targets and pathways, thereby providing a scientific basis for its clinical application and further research.

scholarly journals Mechanism of Youguiyin in the Treatment of Osteoporosis Based on Network Pharmacology and Molecular Docking

2021 ◽  
Author(s):  
Yi Pan ◽  
Wanlu Zhao ◽  
Luping Qin ◽  
Lu Zhang
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Transcriptional Gene Silencing ◽  
Pathway Enrichment Analysis ◽  
Signal Pathways ◽  
Biological Processes ◽  
The Core ◽  
Material Basis

Abstract Background: Youguiyin (YGY) has been confirmed to treat osteoporosis (OP) in clinical trials, but its specific pharmacological mechanism remains unclear. This study aimed to explore the material basis and potential mechanism of YGY in the treatment of OP based on network pharmacology and molecular docking.Methods: Databases including TCMSP, SwissTargetPrediction database, OMIM, and TTD were used to predict the effective ingredients and relevant targets of YGY in the treatment of OP. The STRING database was used to reveal the relationship between each intersection target protein. Metascape database was used to perform GO enrichment analysis and KEGG pathway enrichment analysis on the intersection targets. Cytoscape 3.6.0 software was used to show the complex network relationship of YGY in the treatment of OP. According to the results of network characteristics analysis, the core effective ingredients and the core targets were screened out. Autodock 4.0 was used for molecular docking and Pymol was used to visualize the docking results.Results: 290 effective ingredients, 1127 targets of the effective ingredients, 273 relevant targets of OP and 17 intersection targets were screened out in total by searching literature and databases. Intersection targets could affect biological processes including regulation of inflammatory response, ossification, negative regulation of post-transcriptional gene silencing, positive regulation of cytokine biosynthetic process and regulation of hormone levels by regulating signal pathways including TNF signaling pathway, osteoclast differentiation, apoptosis, MAPK signaling pathway and PI3K/Akt signaling pathway. Through screening, 14 core effective ingredients and 6 core targets were confirmed. The results of molecular docking showed that most of the core effective ingredients including α-humulene, cinnamaldehyde, denudatine, benzoylhypaconine and quercetin had good binding activity with the core targets including TNF-α, IL-1β and IL-6.Conclusion: Based on network pharmacology and molecular docking, the critical effective ingredients, key targets, important signal pathways and main biological processes of YGY in the treatment of OP were successfully screened out. This study revealed the material basis and the mechanism of YGY in the treatment of OP and provided a theoretical basis for follow-up experimental research and clinical application of YGY.

Systematic evaluation of the mechanisms of Mulberry leaf (Morus alba Linne) acting on diabetes based on network pharmacology and molecular docking

2020 ◽  
Vol 23 ◽  
Author(s):  
Qiguo Wu ◽  
Yeqing Hu
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Active Compounds ◽  
Pathway Network ◽  
Pathway Enrichment ◽  
Mulberry Leaves ◽  
Mulberry Leaf

Background: Diabetes mellitus is one of the most common endocrine metabolic disorder diseases. The application of herbal medicine to control glucose levels and improve insulin action might be a useful approach in the treatment of diabetes. Mulberry leaves (ML) has been reported to exert important activities of anti-diabetic. Objective: In this work, we aimed to explore the multi-targets and multi-pathways regulatory molecular mechanism of Mulberry leaves (ML, Morus alba Linne) acting on diabetes. Methods: Identification of active compounds of Mulberry leaves using Traditional Chinese Medicine Systems Pharmacology (TCMSP) database. Bioactive components were screened by FAF-Drugs4 website (Free ADME-Tox Filtering Tool). The targets of bioactive components were predicted from SwissTargetPrediction website, and the diabetes related targets were screened from GeneCards database. The common targets of ML and diabetes are used for Gene Ontology (GO) and pathway enrichment analysis. The visualization networks were constructed by Cytoscape 3.7.1 software. The construction of biological networks were performed to analyze the mechanisms as follows: (1) Compound-Target network; (2) Common target-Compound network; (3) Common targets protein interaction network; (4) Compound-Diabetes protein-protein interactions (PPI) network; (5) Target-Pathway network; (6) Compound-Target-Pathway network. At last, the prediction results of network pharmacology were verified by molecular docking method. Results: 17 active components were obtained by TCMSP database and FAF-Drugs4 website. 51 potential targets (11 common targets and 40 associated indirect targets) were obtained and used to build the PPI network by String database. Furthermore, the potential targets were used to GO and pathway enrichment analysis. 8 key active compounds (quercetin, Iristectorigenin A, 4-Prenylresveratrol, Moracin H, Moracin C, Isoramanone, Moracin E and Moracin D) and 8 key targets (AKT1, IGF1R, EIF2AK3, PPARG, AGTR1, PPARA, PTPN1 and PIK3R1) were obtained to play major roles in Mulberry leaf acting on diabetes. And the signal pathways involved in the mechanisms mainly include AMPK signaling pathway, PI3K-Akt signaling pathway, mTOR signaling pathway, insulin signaling pathway and insulin resistance. The molecular docking results show that the 8 key active compounds have good affinity with the key target of AKT1, and the 5 key targets (IGF1R, EIF2AK3, PPARG, PPARA and PTPN1) have better affinity than AKT1 with the key compound of quercetin. Conclusion: Based on network pharmacology and molecular docking of this work provided an important systematic and visualized basis for further understanding the synergy mechanism of ML acting on diabetes.

scholarly journals Material Basis and Mechanism of Chansu Injection for COVID-19 Treatment Based on Network Pharmacology and Molecular Docking Technology

2021 ◽  
Author(s):  
Yong Xu ◽  
Wenpan Peng ◽  
Di Han ◽  
Zhichao Wang ◽  
Cheng Gu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Mechanism Of Action ◽  
Kegg Pathway ◽  
Topological Analysis ◽  
Binding Energies ◽  
Network Pharmacology ◽  
Active Constituent ◽  
S Protein ◽  
Pathway Enrichment ◽  
Material Basis

Abstract Background: Coronavirus disease 2019 (COVID-19) is an emerging and rapidly evolving disease with no effective drug treatment. Traditional Chinese medicines have been widely used to treat COVID-19 in China. Chansu and its major active constituent, bufalin, exert broad-spectrum antiviral effects. Although the clinical efficacy of Chansu injection for COVID-19 treatment has been confirmed, its mechanism of action remains unclear. Objectives: In this study, we used network pharmacology and molecular docking technology to explore the potential material basis and mechanism of action of Chansu injection for COVID-19 treatment. Methods: The main components of Chansu injection were determined using high-performance liquid chromatography (HPLC). The PharmMapper, SwissTargetPrediction, SEA, and TCMID databases were used to screen for the active ingredients and therapeutic targets of Chansu injection while the OMIM and GeneCards Suite databases were used to search for COVID-19-related targets. The STRING database was used for protein–protein interaction (PPI) network construction and topological analysis while DAVID was used for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses of the core targets. Molecular docking of the three Chansu injection components (i.e., cinobufagin, resibufogenin, and bufalin) to angiotensin-converting enzyme II, spike (S) protein, 3CL protease, and RNA-dependent RNA polymerase was also carried out. Results: The three Chansu injection compounds were identified using HPLC. A total of 236 drug-related targets and 16,611 disease-related targets were identified, and 77 common targets were determined through mapping. The PPI mapping results revealed 16 core targets obtained through topological analysis and screening. Further, GO and KEGG pathway enrichment analyses revealed that the PI3K and JAK–STAT signaling pathways are the major pathways regulated by Chansu injection in COVID-19 treatment. The molecular docking results suggest that the three Chansu injection components have high binding energies to the S protein. Conclusions: This study revealed that the potential mechanism of Chansu injection for COVID-19 treatment involves multiple targets and pathways, thereby providing a scientific basis for its clinical application and further research.

scholarly journals Mechanism of Peony and Licorice and Aconite Decoction in the Treatment of Osteoarthritis Based on Network Pharmacology and Molecular Docking

2021 ◽  
Author(s):  
Zhiqiang li ◽  
Luo Jun
Keyword(s):  
Molecular Docking ◽  
Chinese Medicine ◽  
Protein Interaction ◽  
Active Component ◽  
Kegg Pathway ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Biological Processes ◽  
Pathway Enrichment

Abstract Objective: To predict the key molecular mechanism of Shaoyao Liquorice Aconite Decoction in the treatment of osteoarthritis by using network pharmacology and molecular docking technology, and to provide a new target for the treatment of osteoarthritis. Methods: by means of traditional Chinese medicine database TCMSP screening peony licorice monkshood soup main active component of radix paeoniae alba, radix glycyrrhizae, and the corresponding targets, lateral root of aconite and retrieve OMIM, GeneCards, TDD, PharmGKB and Drugbank database related target for treatment of osteoarthritis, and then forecast drug targets and disease targets for intersection get peony licorice monkshood soup targets for the treatment of osteoarthritis.Then, STRING database and Cytoscape software were used to construct the "drug active component - action target" network and protein interaction network of Shaoyaogaofuzi Decoction in the treatment of osteoarthritis, and David database was used for GO function enrichment analysis and KEGG pathway enrichment analysis of shaoyaogaofuzi Decoction in the treatment of osteoarthritis.Finally, PyMOL, Chem3D, AutoDock, OpenBabel and other software were used to verify the molecular docking of the key active ingredients and key targets of Shaoyao Liquorice Aconite Decoction. Results: 162 active components were screened out.A total of 954 disease targets were collected, and a total of 72 disease targets were obtained after weight removal.Protein interaction analysis suggested that TNF, AKT1, IL6, IL1B and TP53 were the core targets of protein interaction network.Through GO enrichment analysis, 393 biological processes were obtained, and it was found that biological processes were mainly enriched in cell differentiation, migration, apoptosis, and cell stress response to organisms.A total of 116 Pathways were obtained through KEGG pathway enrichment analysis, mainly involving Pathways in cancer, TNF Signaling Pathway, Tuberculosis, Chagas disease, Hepatitis B, etc. Finally, the molecular docking of key active molecules and key targets was realized for verification.Conclusions: this study of compound Chinese medicine pharmacology, through the network of peony licorice monkshood soup ingredients with osteoarthritis, targets, pathway analysis, you can see that drugs in the treatment of osteoarthritis is not a simple single targeted therapy, but by many components, multi-channel, mutual communications between the multiple targets, on the treatment of osteoarthritis in the future to provide more advice.

scholarly journals Mechanism of Youguiyin In The Treatment of Osteoporosis Based On Network Pharmacology And Molecular Docking

2021 ◽  
Author(s):  
Yi Pan ◽  
Wanlu Zhao ◽  
Luping Qin ◽  
Lu Zhang
Keyword(s):  
Molecular Docking ◽  
Signaling Pathway ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Transcriptional Gene Silencing ◽  
Pathway Enrichment Analysis ◽  
Signal Pathways ◽  
Biological Processes ◽  
The Core ◽  
Material Basis

Abstract Background: Youguiyin (YGY) has been confirmed to treat osteoporosis (OP) in clinical trials, but its specific pharmacological mechanism remains unclear. This study aimed to explore the material basis and potential mechanism of YGY in the treatment of OP based on network pharmacology and molecular docking.Methods: Databases including TCMSP, SwissTargetPrediction database, OMIM, and TTD were used to predict the effective ingredients and relevant targets of YGY in the treatment of OP. The STRING database was used to reveal the relationship between each intersection target protein. Metascape database was used to perform GO enrichment analysis and KEGG pathway enrichment analysis on the intersection targets. Cytoscape 3.6.0 software was used to show the complex network relationship of YGY in the treatment of OP. According to the results of network characteristics analysis, the core effective ingredients and the core targets were screened out. Autodock 4.0 was used for molecular docking and Pymol was used to visualize the docking results.Results: 290 effective ingredients, 1127 targets of the effective ingredients, 273 relevant targets of OP and 17 intersection targets were screened out in total by searching literature and databases. Intersection targets could affect biological processes including regulation of inflammatory response, ossification, negative regulation of post-transcriptional gene silencing, positive regulation of cytokine biosynthetic process and regulation of hormone levels by regulating signal pathways including TNF signaling pathway, osteoclast differentiation, apoptosis, MAPK signaling pathway and PI3K/Akt signaling pathway. Through screening, 14 core effective ingredients and 6 core targets were confirmed. The results of molecular docking showed that most of the core effective ingredients including α-humulene, cinnamaldehyde, denudatine, benzoylhypaconine and quercetin had good binding activity with the core targets including TNF-α, IL-1β and IL-6.Conclusion: Based on network pharmacology and molecular docking, the critical effective ingredients, key targets, important signal pathways and main biological processes of YGY in the treatment of OP were successfully screened out. This study revealed the material basis and the mechanism of YGY in the treatment of OP and provided a theoretical basis for follow-up experimental research and clinical application of YGY.

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