Network Pharmacology Integrated Molecular Docking Reveals the Anti-COVID-19 and SARS Mechanism of Fufang Banlangen Keli

Purpose Fufang Banlangen Keli (FBK) has been recommended for its clinical treatment of Coronavirus disease 2019 (COVID-19) and severe acute respiratory syndrome (SARS), but the mechanism of action is unclear. So, using network pharmacology and molecular docking, we studied the active components and mechanism of FBK in the treatment of COVID-19 and SARS. Methods The Encyclopedia of Traditional Chinese Medicine and Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform were used to screen the active components by oral bioactivity and drug likeness. Then, PharmMapper and SwissTargetPrediction databases were used to screen potential target genes of active components; the related target genes of COVID-19 and SARS were obtained from the GeneCards database. The intersection of the active components and disease-related targets was performed by the Venny2.1.0 database. The DAVID6.8 database and KOBAS3.0 database were used to get gene ontology (GO) function enrichment and Kyoto Encyclopedia of Genes and Genomes pathway annotation of gene targets. The “components-targets-pathways (C-T-P)” network of FBK was conducted by Cytoscape3.6.1 software. The top active components, angiotensin-converting enzyme 2 (ACE2) and SARS-CoV-2 3 Cl, were imported into AutoDock and PyMOL for molecular docking. Results From the FBK, a total of 28 active components and 73 gene targets were screened through network pharmacology. Twenty pathways were analyzed, including pathways in cancer, nod-like receptor signaling pathway, and pancreatic cancer, etc. ( P < 0.05). A total of 337 items were obtained by GO functional enrichment analysis ( P < 0.05), including 257 items for biological process, 38 items for cell composition, and 42 items for molecular function. Furthermore, molecular docking studies were performed to study potential binding between the key gene targets and selected active components. Conclusion Based on network pharmacology and molecular docking technology, qingdainone, (2Z)-2-(2-oxoindolin-3-ylidene) indolin-3-one, sinensetin, and acacetin in FBK were verified to bind to ACE2 and SARS-COV-2 3 Cl, so as to treat COVID-19 and SARS.

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Network Pharmacology Reveals the Molecular Mechanism of Cuyuxunxi Prescription in Promoting Wound Healing in Patients with Anal Fistula

Evidence-based Complementary and Alternative Medicine ◽

10.1155/2019/3865121 ◽

2019 ◽

Vol 2019 ◽

pp. 1-9 ◽

Cited By ~ 3

Author(s):

Yin Qu ◽

Zhijun Zhang ◽

Yafeng Lu ◽

De Zheng ◽

Yang Wei

Keyword(s):

Chinese Medicine ◽

Traditional Chinese Medicine ◽

Target Genes ◽

Herbal Medicines ◽

Enrichment Analysis ◽

Functional Enrichment Analysis ◽

Functional Enrichment ◽

Network Pharmacology ◽

Surgical Wound ◽

Active Compounds

Background. The healing process of the surgical wound of anal fistulotomy is much slower because of the presence of stool within the wound. Cuyuxunxi (CYXX) prescription is a Chinese herbal fumigant that is being used to wash surgical wound after anal fistulotomy. This study aimed at investigating the molecular mechanism of CYXX prescription using a network pharmacology-based strategy. Materials and Methods. The active compounds in each herbal medicine were retrieved from the traditional Chinese medicine systems pharmacology (TCMSP) database and in Traditional Chinese Medicine Integrated Database (TCMID) analysis platform based on the criteria of oral bioavailability ≥40% and drug-likeness ≥0.2. The disease-related target genes were extracted from the Comparative Toxicogenomics Database. Protein-protein interaction network was built for the overlapped genes as well as functional enrichment analysis. Finally, an ingredient-target genes-pathway network was built by integrating all information. Results. A total of 375 chemical ingredients of the 5 main herbal medicines in CYXX prescription were retrieved from TCMSP database and TCMID. Among the 375 chemical ingredients, 59 were active compounds. Besides, 325 target genes for 16 active compounds in 3 herbal medicines were obtained. Functional enrichment analysis revealed that these overlapped genes were significantly related with immune response, biosynthesis of antibiotics, and complement and coagulation cascades. A comprehensive network which contains 133 nodes (8 disease nodes, 3 drug nodes, 8 ingredients, 103 target gene nodes, 7 GO nodes, and 4 pathway nodes) was built. Conclusion. The network built in this study might aid in understanding the action mechanism of CYXX prescription at molecular level to pathway level.

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Network pharmacology, molecular docking, and experimental study for the mechanisms of Qishen Yiqi Pills against Cardiovascular Diseases

10.21203/rs.3.rs-889464/v1 ◽

2021 ◽

Author(s):

Jie-wen Zhao ◽

Hai-dong Liu ◽

Ming-yin Man ◽

Lv-ya Wang ◽

Ning Li ◽

...

Keyword(s):

Molecular Docking ◽

Cardiovascular Diseases ◽

Enrichment Analysis ◽

Functional Enrichment Analysis ◽

Functional Enrichment ◽

Network Pharmacology ◽

Literature Mining ◽

Therapeutic Effects ◽

Active Components

Abstract Background Qishen Yiqi Pills (QSYQP) is a traditional Chinese compound recipe. However, our understanding of its mechanism has been hindered due to the complexity of its components and targets. In this work, the network pharmacology-based approaches were used to explore QSYQP’s pharmacological mechanism on treating cardiovascular diseases (CVD). Results From ETCM and TCM MESH databases we collected QSYQP’s 333 active components and their 674 putative targets. We constructed the sub-network influence by CVD genes and found that 40% QSYQP targets appeared in 20 modules, in which QSYQP’s targets and CVD genes co-existed as hub nodes in the sub-network. Functional enrichment analysis suggested that the 42 key targets were mainly expressed in platelets, blood vessels, cardiomyocytes, and other tissues. The main signaling pathways regulated and controlled by the key targets were inflammation, immunity, blood coagulation and energy metabolism. Network and pathway analysis identified 7 key targets, which were regulated by 7 compounds of QSYQP. 26 of the 42 important targets, including the 7 key targets were verified by literature mining. Twelve pairs of interactions between key targets and QSYQP’s compounds were validated by molecular docking. Further validation experiments suggested that QSYQP suppressed H/R induced apoptosis and cytoskeleton disruption of cardiomyocytes. Western blotting showed that the expression of cardiovascular diseases-related genes including ACTC1, FoxO1 and DIAPH1 was significantly decreased by establishing the hypoxia-reoxygenation model in vitro, while the protein expression of experimental group was significantly increased by adding QSYQP or its ingredients. Conclusion These results indicated the correlation of QSYQP treatment to the therapeutic effects of CVD. At the molecular level, this study revealed the multicomponent and multitargeting mechanisms of QSYQP in the regulation and treatment of cardiovascular diseases, potentially providing a reference for the further utilization of QSYQP.

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Network Pharmacology-Based Study on the Mechanism of Scutellariae Radix for Hepatocellular Carcinoma Treatment

Evidence-based Complementary and Alternative Medicine ◽

10.1155/2020/8897918 ◽

2020 ◽

Vol 2020 ◽

pp. 1-12

Author(s):

Qian Wang ◽

Yan Liang ◽

Can Peng ◽

Peng Jiang

Keyword(s):

Hepatocellular Carcinoma ◽

Chinese Medicine ◽

Traditional Chinese Medicine ◽

Enrichment Analysis ◽

Functional Enrichment ◽

Mechanistic Study ◽

Network Pharmacology ◽

Therapeutic Drug ◽

Active Components ◽

Scutellariae Radix

Hepatocellular carcinoma (HCC) is a malignant tumor without effective therapeutic drugs for most patients in advanced stages. Scutellariae Radix (SR) is a well-known anti-inflammatory and anticarcinogenic herbal medicine. However, the mechanism of SR against HCC remains to be clarified. In the present study, network pharmacology was utilized to characterize the mechanism of SR on HCC. The active components of SR and their targets were collected from the traditional Chinese medicine systems pharmacology database and the traditional Chinese medicine integrated database. HCC-related targets were acquired from the liver cancer databases OncoDB.HCC and Liverome. The gene ontology and the Kyoto Encyclopedia of Genes and Genomes pathway were analyzed using the Database for Annotation, Visualization, and Integrated Discovery. Component-component target and protein-protein interaction networks were set up. A total of 143 components of SR were identified, and 37 of them were considered as candidate active components. Fifty targets corresponding to 29 components of SR were mapped with targets of HCC. Functional enrichment analysis indicated that SR exerted an antihepatocarcinoma effect by regulating pathways in cancer, hepatitis B, viral carcinogenesis, and PI3K-Akt signaling. The holistic approach of network pharmacology can provide novel insights into the mechanistic study and therapeutic drug development of SR for HCC treatment.

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Study on The Effect Mechanism of “Common Treatment for Different Diseases” of Dachaihu Decoction on Prediabetes and Acute Hemorrhagic Stroke Based on Network Pharmacology

10.21203/rs.3.rs-37227/v1 ◽

2020 ◽

Author(s):

Xiaolin Zhang ◽

Di Cao ◽

Qi Zhang ◽

Dehui Ma ◽

Mingjun Liu

Keyword(s):

Chinese Medicine ◽

Traditional Chinese Medicine ◽

Signaling Pathway ◽

Hemorrhagic Stroke ◽

Enrichment Analysis ◽

Functional Enrichment ◽

Network Pharmacology ◽

Active Components ◽

The Common ◽

Acute Hemorrhagic Stroke

Abstract Background: In this study, network pharmacology method was used to systematically predict and analyze the mechanism of "Common treatment for different diseases" effect of Dachaihu Decoction(DCHD) in the treatment of Prediabetes(PD) and Acute hemorrhagic stroke(AHS).Methods: TCMsp (Traditional Chinese Medicine systems pharmacology database and analysis platform) database was used to collect all the candidate active components related to 8 kinds of traditional Chinese medicine of DCHD, and UniProt database was used to obtain the drug action target and construct the "traditional Chinese medicine -Compound -target" action network; Genecards, OMIM(Online Mendelian Inheritance in Man), DisGeNET, CTD(Comparative Toxicogenomics Database) and TTD（Therapeutic Target Database）databases were used to obtain the related genes of PD and AHS respectively, and the interaction analysis of Venn with potential active components was carried out to obtain the common target of DCHD in the treatment of the two diseases.Using STRING 11.0 and Cytoscape3.72 to analyze protein-protein interaction of common targets and screen key common targets. BioGPS was used to obtain the distribution information in organs and tissues, and the relationship between the molecules and the key functional molecules were described. Bioconductor (R) was used to analyze the gene ontology (go) enrichment and the pathway analysis of the Kyoto Encyclopedia of genes and genomes (KEGG), so as to systematically predict the mechanism of "Common treatment for different diseases" of DCHD for PD and AHS.Results: with OB ≥ 30% and DL ≥ 0.18 as the screening criteria, 133 active compounds were screened out and 1034 drug targets were obtained; There are 3878 PD gene targets, 2674 AHS gene targets, 129 drug disease common targets, and 10 key targets whose median value is greater than 18;The key common targets displayed by biogps are mainly distributed in CD33+_ Myeloid.2(degree = 4)，Prostate.2(degree = 3)，CD56+_ NKCells.1(degree = 3)，Lung.2(degree = 3)，CD56+_ Nkcells. 2 (degree = 2);2281 biological processes, 65 cell components and 142 molecular functions were obtained by GO functional enrichment analysis;161 signal pathways were obtained by KEGG enrichment analysis, and the ones with higher proportion were AGE-RAGE signaling pathway in diabetic complications,PI3K-Akt signaling pathway,TNF signaling pathway,IL-17 signaling pathway,MAPK signaling pathway,HIF-1 signaling pathway,Relaxin signaling pathwa,C-type lectin receptor signaling pathway,which is mainly related to oxidative stress, glycolipid metabolism, immune inflammatory response, and neuroendocrine.Conclusion: DCHD can achieve the effect of "Common treatment for different diseases" by acting on the common receptor of PD and AHS through multi-component, multi-target and multi-channel, providing reference for further experimental verification, potential pharmacological mechanism and clinical application.

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Molecular mechanism of Epicedium treatment for depression based on network pharmacology and molecular docking technology

BMC Complementary Medicine and Therapies ◽

10.1186/s12906-021-03389-w ◽

2021 ◽

Vol 21 (1) ◽

Author(s):

Yankai Dong ◽

Bo Tao ◽

Xing Xue ◽

Caixia Feng ◽

Yating Ren ◽

...

Keyword(s):

Molecular Docking ◽

Signaling Pathways ◽

Signaling Pathway ◽

Enrichment Analysis ◽

Functional Enrichment Analysis ◽

Functional Enrichment ◽

Testable Hypothesis ◽

Network Pharmacology ◽

Active Components ◽

Active Compounds

Abstract Background Increasing attention has been paid to the effect of Epimedium on the nervous system, particularly anti-depression function. In the present study, we applied network pharmacology to introduce a testable hypothesis on the multi-target mechanisms of Epicedium against depression. Methods By reconstructing the network of protein–protein interaction and drug–component–target, we predicted the key protein targets of Epicedium for the treatment of depression. Then, through molecular docking, the interaction of the main active components of Epicedium and predicted candidate targets were verified. Results Nineteen active compounds were selected from Epicedium. There were 200 targets associated with Epicedium and 537 targets related to depression. The key targets of Epicedium for treating depression were IL6, VEGFA, AKT1, and EGF. According to gene ontology functional enrichment analysis, 22 items of biological process (BP), 13 items of cell composition (CC) and 9 items of molecular function (MF) were obtained. A total of 56 signaling pathways (P < 0.05) were identified by Kyoto Encyclopedia of Genes and Genomes analysis, mainly involving depression-related pathways such as dopaminergic synapse, TNF signaling pathway, and prolactin signaling pathway. The results of molecular docking showed that the most important activity components, including luteoklin, quercetin and kaempferol, were well combined with the key targets. Conclusions Luteoklin, quercetin, kaempferol and other active compounds in Epicedium can regulate multiple signaling pathways and targets such as IL6, AKT1, and EGF, therefore playing therapeutic roles in depression.

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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

10.21203/rs.3.rs-699020/v1 ◽

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.

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Discussing the Mechanism of Dahuang Huanglian Xiexin Decoction in the Treatment of Type 2 Diabetes Mellitus via Network Pharmacology and Molecular Docking

10.21203/rs.3.rs-531851/v1 ◽

2021 ◽

Author(s):

Xi Cen ◽

Yan Wang ◽

LeiLei Zhang ◽

XiaoXiao Xue ◽

Yan Wang ◽

...

Keyword(s):

Diabetes Mellitus ◽

Molecular Docking ◽

Target Genes ◽

Enrichment Analysis ◽

Network Pharmacology ◽

Overlapping Genes ◽

Potential Mechanism ◽

Active Components ◽

The Core ◽

Core Genes

Abstract BackgroundType 2 diabetes mellitus (T2DM) is regarded as Pi Dan disease in traditional Chinese medicine (TCM). Dahuang Huanglian Xiexin Decoction (DHXD), a classical TCM formula, has been used for treating Pi Dan disease in clinic, its pharmacological mechanism has not been elucidated. MethodsThis study used network pharmacological analysis and molecular docking approach to explore the mechanism of DHXD on T2DM. Firstly, the compounds in DHXD were obtained from TCMSP and TCMID databases, the potential targets were determined based on TCMSP and UniProt databases. Next, Genecards, Digenet and UniProt databases were used to identify the targets of T2DM. Then, the protein-protein interaction (PPI) network was established with overlapping genes of T2DM and compounds, and the core targets in the network were identified and analyzed. Then, the David database was used for GO and KEGG enrichment analysis. Finally, the target genes were selected and the molecular docking was completed by Autodock software to observe the binding level of active components with target genes.ResultsA total of 397 related components and 128 overlapping genes were identified. After enrichment analysis, it was found that HIF-1, TNF, IL-17 and other signaling pathways, as well as DNA transcription, gene expression, apoptosis and other cellular biological processes had the strongest correlation with the treatment of T2DM by DHXD, and most of them occurred in the extracellular space, plasma membrane and other places, which were related to enzyme binding and protein binding. In addition, 42 core genes of DHXD, such as VEGFA, TP53 and MAPK1, were considered as potential therapeutic targets, indicating the potential mechanism of DHXD on T2DM. Finally, the results of molecular docking showed that HIF-1 pathway had strong correlation with the target genes INSR and GLUT4, quercetin and berberine had the strongest binding power with them respectively.ConclusionThis study summarized the main components of DHXD in the treatment of T2DM, identified the core genes and pathways, and systematically analyzed the interaction of related targets, trying to lay the foundation for clarifying the potential mechanism of DHXD on T2DM, so as to carry out further research in the future.

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Exploring the Mechanisms of Lian Hua Qing Wen Capsule against COVID-19 by Network Pharmacology and Molecular Docking Approach

10.21203/rs.3.rs-34405/v1 ◽

2020 ◽

Author(s):

Li Chen ◽

Hua Qu ◽

Yu Tan ◽

Tao Han Wu ◽

Zhuo Da Shi

Keyword(s):

Molecular Docking ◽

Chinese Medicine ◽

Traditional Chinese Medicine ◽

Signaling Pathway ◽

Target Genes ◽

Enrichment Analysis ◽

Active Compounds ◽

Related Target ◽

Docking Approach ◽

Omim Database

Abstract Background The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2 or COVID-19) disease has led to a wide-spread global pandemic. There is no specific antiviral drug proven effective for the treatment of patients with COVID-19 at present. Combination of western and traditional Chinese medicine (TCM) is recommended, and Lian Hua Qing Wen (LHQW) capsule is a basic prescription and widely used to treat COVID-19 in China. However, the mechanisms of LHQW capsule treating COVID-19 are not clear. The aim of the study is to explore the mechanisms of LHQW capsule treating COVID-19 based on network pharmacy and molecular docking approach. Methods The active compounds and targets of LHQW capsule were obtained from traditional Chinese medicine systems pharmacology database and analysis platform (TCMSP). COVID-19 related target genes were obtained from GeneCards database and OMIM database. Protein–protein interaction (PPI) networks of LHQW capsule targets and COVID-19-related genes were visualized and merged to identify the candidate targets for LHQW capsule treating COVID-19. Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis were also performed. The hub genes involved in the gene-related pathways were screened and their corresponding compounds were used for in vitro validation of molecular docking predictions.Results A total of 185 active compounds of LHQW capsule were screened out, and 263 targets were predicted. Third hundred and fifty-two COVID-19 related target genes were obtained from GeneCards database and OMIM database. GO functional enrichment analysis showed that the biological processes of LHQW capsule treating COVID-19 were closely linked with the regulation of inflammation, immunity, cytokines production, vascular permeability, oxidative stress and apoptosis. KEGG enrichment analysis revealed that the pathways of LHQW capsule treating COVID-19 were significantly enriched in AGE−RAGE signaling pathway in diabetic complications, Kaposi sarcoma−associated herpesvirus infection, TNF, IL−17, and Toll−like receptor (TLR) signaling pathway. The hub targets genes in the gene-related pathways analysis of LHQW capsule treating COVID-19 included MAPK1, MAPK3, RELA, IL-6 and CASP8, which closely associated with inflammation, cytokines storm and apoptosis. Finally, molecular docking showed that top 5 compounds of LHQW capsule also had good binding activities to the important targets in COVID-19.Conclusions The mechanisms of LHQW capsule treating COVID-19 may involve in inhibiting inflammatory response, cytokine storm and virus infection, and regulating immune reactions, apoptosis and endothelial barrier.

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Dissecting the Mechanism of Yuzhi Zhixue Granule on Ovulatory Dysfunctional Uterine Bleeding by Network Pharmacology and Molecular Docking

10.21203/rs.3.rs-45961/v2 ◽

2020 ◽

Author(s):

Jialin Li ◽

Hua Luo ◽

Xinkui Liu ◽

Jingyuan Zhang ◽

Wei Zhou ◽

...

Keyword(s):

Molecular Docking ◽

Therapeutic Target ◽

Molecular Mechanisms ◽

Therapeutic Targets ◽

Enrichment Analysis ◽

Functional Enrichment Analysis ◽

Uterine Bleeding ◽

Functional Enrichment ◽

Network Pharmacology ◽

Dysfunctional Uterine Bleeding

Abstract Background: Yuzhi Zhixue Granule (YZG)is a traditional Chinese patent medicine for treating excessive menstrual flow caused by ovulatory dysfunctional uterine bleeding (ODUB) accompanied by heat syndrome. However, the underlying molecular mechanisms, potential targets, and active ingredients of this prescription are still unknown. Therefore, it is imperative to explore the molecular mechanism of YZG.Methods: The active compounds in YZG were screened by the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The putative targets of YZG were collected via TCMSP and Search Tool for Interacting Chemicals (STITCH) databases. The Therapeutic Target Database (TTD) and Pharmacogenomics Knowledgebase (PharmGKB) databases were used to identify the therapeutic targets of ODUB. A protein-protein interaction (PPI) network containing both the putative targets of YZG and known therapeutic targets of ODUB was built. Furthermore, bioinformatics resources from the database for annotation, visualization and integrated discovery (DAVID) were utilized for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses. Finally, molecular docking was performed to verify the binding effect between the YZG screened compounds and potential therapeutic target molecules.Results: The study employed a network pharmacology method, mainly containing target prediction, network construction, functional enrichment analysis, and molecular docking to systematically research the mechanisms of YZG in treating ODUB. The putative targets of YZG that treat ODUB mainly involved PTGS1, PTGS2, ALOX5, CASP3, LTA4H, F7 and F10. The functional enrichment analysis suggested that the produced therapeutic effect of YZG against ODUB is mediated by synergistical regulation of several biological pathways, including apoptosis arachidonic acid (AA) metabolism, serotonergic synapse, complement and coagulation cascades and C-type lectin receptor signaling pathways. Molecular docking simulation revealed good binding afﬁnity of the seven putative targets with the corresponding compounds.Conclusion: This novel and scientific network pharmacology-based study holistically elucidated the basic pharmacological effects and the underlying mechanisms of YZG in the treatment of ODUB.

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Identification on the potential mechanism of Radix pueraria on colon cancer based on network pharmacology

10.21203/rs.3.rs-1054829/v1 ◽

2021 ◽

Author(s):

Yi Li ◽

Chunli Zhang ◽

Xiaohan Ma ◽

Liuqing Yang ◽

Huijun Ren

Keyword(s):

Colon Cancer ◽

Chinese Medicine ◽

Target Genes ◽

Enrichment Analysis ◽

In Vivo Studies ◽

Network Pharmacology ◽

Biological Mechanism ◽

Active Components

Abstract Radix Puerariae (RP), a dry root of the Pueraria lobata (Willd.) Ohwi, is used to treat a variety of diseases, including cancer. Several in vitro and in vivo studies have demonstrated the efficacy of RP in the treatment of colon cancer (CC). However, the biological mechanism of RP in the treatment of colon cancer remains unclear. In this study, the active component of RP and its potential molecular mechanism against CC were studied by network pharmacology and enrichment analysis. The methods adopted included screening of active ingredients of Chinese medicine, prediction of target genes of Chinese medicine and disease, construction of protein interaction network, and GO and KEGG Enrichment Analysis. Finally, the results of network pharmacology were further validated by molecular docking experiments and cell experiments. 8 active constituents and 14 potential protein targets were screened from RP, including EGFR, JAK2 and SRC. The biological mechanism of RP against CC was analyzed by studying the relationship between active components, targets, and enrichment pathway. This provides a basis for understanding the clinical application of RP in CC.

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