A network pharmacology-based strategy deciphers the underlying molecular mechanisms of Qixuehe Capsule in the treatment of menstrual disorders

Zhang, Yanqiong; Mao, Xia; Su, Jing; Geng, Yun; Guo, Rui; Tang, Shi-Huan; Li, Junfang; Xiao, Xuefeng; Xu, Haiyu; Yang, Hongjun

doi:10.1186/s13020-017-0145-x

Cited by 42 publications

(28 citation statements)

References 73 publications

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“…As a new field, network pharmacology provides a deeper insight into the basic mechanisms of TCM theory by using systems biology, highly integrated data analysis strategies and visualizations of the interpretations [17]. TCM network pharmacology has the role of discovering biologically active compounds and elucidating the mechanisms of action of TCM formulas, with the significance of accelerating the discovery of TCM and improving current drug discovery strategies [18]. Besides, molecular docking methods were used to assess the binding of components in CKI to key targets to confirm the drug's effect on the target [19].…”

Section: Introductionmentioning

confidence: 99%

Study on the mechanisms of compound Kushen injection for the treatment of gastric cancer based on network pharmacology

Zhou

Zhu

et al. 2020

BMC Complement Med Ther

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Background: As an effective prescription for gastric cancer (GC), Compound Kushen Injection (CKI) has been widely used even though few molecular mechanism analyses have been carried out. Methods: In this study, we identified 16 active ingredients and 60 GC target proteins. Then, we established a compound-predicted target network and a GC target protein-protein interaction (PPI) network by Cytoscape 3.5.1 and systematically analyzed the potential targets of CKI for the treatment of GC. Finally, molecular docking was applied to verify the key targets. In addition, we analyzed the mechanism of action of the predicted targets by Kyoto Encyclopedia of Genes and Genomes (KEGG) and Gene Ontology (GO) analyses. Results: The results showed that the potential targets, including CCND1, PIK3CA, AKT1, MAPK1, ERBB2, and MMP2, are the therapeutic targets of CKI for the treatment of GC. Functional enrichment analysis indicated that CKI has a therapeutic effect on GC by synergistically regulating some biological pathways, such as the cell cycle, pathways in cancer, the PI3K-AKT signaling pathway, the mTOR signaling pathway, and the FoxO signaling pathway. Moreover, molecular docking simulation indicated that the compounds had good binding activity to PIK3CA, AKT1, MAPK1, ERBB2, and MMP2 in vivo. Conclusion: This research partially highlighted the molecular mechanism of CKI for the treatment of GC, which has great potential in the identification of the effective compounds in CKI and biomarkers to treat GC.

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Section: Introductionmentioning

confidence: 99%

Study on the mechanisms of compound Kushen injection for the treatment of gastric cancer based on network pharmacology

Zhou

Zhu

et al. 2020

BMC Complement Med Ther

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“…Analyses from the best pose have been identi ed. In the current study, a docking score indicates the binding e ciency between the phytochemical constituents and the corresponding candidate targets for the treatment of COVID-19 inhibitor 25 .…”

Section: Methods Molecular Dockingmentioning

confidence: 99%

In Silico Approach of Potential Phytochemical Inhibitor from Moringa oleifera, Cocos nucifera, Allium cepa, Psidium guajava, and Eucalyptus globulus for the treatment of COVID-19 by Molecular Docking

Fitriani

Utami²,

Zikri

et al. 2020

Preprint

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Background Coronavirus disease 2019 (COVID-19) is caused by infection with severe acute respiratory syndrome coronavirus 2. COVID-19 has devastating effects on people in all countries and getting worse. We aim to investigate an in-silico docking analysis of phytochemical compounds from medicinal plants that used to combat inhibition of the COVID-19 pathway. There are several phytochemicals in medicinal plants, however, the mechanism of bioactive compounds remains unclear. These results are obtained from in silico research provide further information to support the inhibition of several phytochemicals. Methods Molecular docking used to determine the best potential COVID-19 M pro inhibitor from several bioactive compounds in Moringa oleifera, Allium cepa, Cocos nucifera, Psidium guajava, and Eucalyptus globulus. Molecular docking was conducted and scored by comparison with standard drugs remdesivir. ADME properties of selected ligands were evaluated using the Lipinski Rule. The interaction mechanism of the most recommended compound predicted using the STITCH database. Results There was no recommended compound in Moringa oleifera as a potential inhibitor for COVID-19. Oleanolic acid in Allium cepa, α-tocotrienol in Cocos nucifera, asiatic acid in Psidium guajava and culinoside in Eucalyptus globulus were the most recommended compound in each medicinal plant. Oleanolic acid was reported to exhibit anti-COVID-19 activity with binding energy was − 9.20 kcal/mol. This score was better than remdesivir as standard drug. Oleanolic acid interacted through the hydrogen bond with HIS41, THR25, CYS44, GLU166. Oleanolic acid binding with CASP-3, CASP-9, and XIAP signaling pathway. Conclusions Oleanolic acid in Allium cepa found as a potential inhibitor of COVID-19 M-pro that should be examined in future studies. These results suggest that oleanolic acid may be useful in COVID-19 treatment.

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“…e parameters of the PCA model: R 2 X � 0.982; Q 2 � 0.582 ( Figure S1) suggesting good ability of prediction and reliability of the model, and the variances of Comp [1] and Comp [2] account for 0.61 and 0.125, respectively. To provide better visualization for discriminating groups of samples from PCA and for class-separating information of the variables, a supervised approach (PLS-DA) was performed.…”

Section: Evaluation Of the Effects Of Qxh On Improving Hemorheologicamentioning

confidence: 98%

“…Qixuehe capsule (QXH) is a Chinese patent medicine and used clinically for the treatment of menstrual disorders for a dozen years. Menstrual disorders are known to be a common gynecological disease, which is characterized by abnormal menstrual cycle, dysmenorrhea, amenorrhea, uterine bleeding, postpartum abdominal pain, lochia, breast swelling, infertility, and chloasma, seriously affecting female's health [1,2]. Although the symptoms of menstrual disorders are complex and diverse, qi stagnation and blood stasis syndrome (QS-BSS) is the main syndrome type of menstrual disorders in traditional Chinese medicine (TCM) theory.…”

Section: Introductionmentioning

confidence: 99%

Deciphering the Active Compounds and Mechanisms of Qixuehe Capsule on Qi Stagnation and Blood Stasis Syndrome: A Network Pharmacology Study

Huang

Yue

et al. 2020

Evidence-Based Complementary and Alternative Medicine

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Background. Qixuehe capsule (QXH), a Chinese patent medicine, has been demonstrated to be effective in the treatment of menstrual disorders. In traditional Chinese medicine (TCM) theory, qi stagnation and blood stasis syndrome (QS-BSS) is the main syndrome type of menstrual disorders. However, the pharmacodynamic effect of QXH in treating QS-BSS is not clear, and the main active compounds and underlying mechanisms remain unknown. Methods. A rat model of QS-BSS was established to evaluate the pharmacodynamic effect of QXH. Thereafter, a network pharmacology approach was performed to decipher the active compounds and underlying mechanisms of QXH. Results. QXH could significantly reduce the rising whole blood viscosity (WBV) and plasma viscosity (PV) but also normalize prothrombin time (PT), activated partial thromboplastin time (APTT), thrombin time (TT), and fibrinogen (FIB) content in QS-BSS rats. Based on partial least-squares-discriminant analysis (PLS-DA), the low-dose QXH-intervened (QXH-L) and the high-dose QXH-intervened (QXH-H) groups seemed the most effective by calculating the relative distance to normality. Through network pharmacology, QXH may improve hemorheological abnormality mainly via 185 compounds-51 targets-28 pathways, whereas 184 compounds-68 targets-28 pathways were associated with QXH in improving coagulopathy. Subsequently, 25 active compounds of QXH were verified by UPLC-Q/TOF-MS. Furthermore, 174 active compounds of QXH were shared in improving hemorheological abnormality and coagulopathy in QS-BSS, each of which can act on multiple targets to be mainly involved in complement and coagulation cascades, leukocyte transendothelial migration, PPAR signaling pathway, VEGF signaling pathway, and arachidonic acid metabolism. The attribution of active compounds indicated that Angelicae Sinensis Radix (DG), Paeoniae Radix Rubra (CS), Carthami Flos (HH), Persicae Semen (TR), and Corydalis Rhizoma (YHS) were the vital herbs of QXH in treating QS-BSS. Conclusion. QXH can improve the hemorheology abnormality and coagulopathy of QS-BSS, which may result from the synergy of multiple compounds, targets, and pathways.

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A network pharmacology-based strategy deciphers the underlying molecular mechanisms of Qixuehe Capsule in the treatment of menstrual disorders

Cited by 42 publications

References 73 publications

Study on the mechanisms of compound Kushen injection for the treatment of gastric cancer based on network pharmacology

Study on the mechanisms of compound Kushen injection for the treatment of gastric cancer based on network pharmacology

In Silico Approach of Potential Phytochemical Inhibitor from Moringa oleifera, Cocos nucifera, Allium cepa, Psidium guajava, and Eucalyptus globulus for the treatment of COVID-19 by Molecular Docking

Deciphering the Active Compounds and Mechanisms of Qixuehe Capsule on Qi Stagnation and Blood Stasis Syndrome: A Network Pharmacology Study

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