Integrated Phytochemical Analysis Based on UPLC-Q-TOF-MS/MS, Network Pharmacology, and Experiment Verification to Explore the Potential Mechanism of Platycodon grandiflorum for Chronic Bronchitis

Deng, Yuewen; Ren, Hongmin; Ye, Xianwen; Xia, Lanting; Liu, Minmin; Ying, Liu; Yang, Ming; Yang, Songhong; Ye, Xide; Zhang, Jinlian

doi:10.3389/fphar.2020.564131

Cited by 34 publications

(18 citation statements)

References 51 publications

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“…Molecular docking was executed for accurate docking of the ligand into the protein active sites using the LibDock module in Discovery Studio (Dassault Systèmes BIOVIA, Discovery Studio Modeling Environment, Release 2017, San Diego: Dassault Systèmes, 2016) [ 39 ]. The interactions were visualized using Discovery Studio Visualizer [ 40 ].…”

Section: Methodsmentioning

confidence: 99%

Antiviral Effect of Polyphenolic Substances in Geranium wilfordii Maxim against HSV-2 Infection Using in vitro and in silico Approaches

Zhang

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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Background. Herpes simplex virus type 2 (HSV-2) infestation was the most widespread STD (sexually transmitted diseases) among humans and was the leading cause of infectious recurrent genital herpes. Existing therapies against HSV-2 did incompletely restrain the comeback of activated HSV-2 infestation. Geranium wilfordii Maxim had long been used as traditional Chinese medicine for treating the diseases owing to its anti-inflammatory and antiviral effects. Herein, the study was designed to investigate the antiviral activity of G.wilfordii and its potential effect in regulating the host’s immune response. Methods. To identify the stage of infection at which the compounds inhibited HSV-2, we performed virucidal, therapeutic, and prophylactic assays. The antiviral efficacy was evaluated by the analysis of viral components HSV-2 gD and VP16. The antiviral activities of these compounds were also evaluated by phenotypic analysis, such as cell proliferation and apoptosis. Molecular docking studies on candidate compounds were done to indicate binding interactions between the compounds and adopted compound targets. Results. Quercetin, corilagin, and geraniin inhibited the replication of HSV-2, with geraniin showing greater TI. The obtained IC50 value of quercetin was 204.7 μM and TI (IC50/EC50) was 5.1, whereas the obtained IC50 value of corilagin was 118.0 μg/ml and TI was 4.05. Geraniin exhibited prominent antiviral activity with an IC50 of 212.4 μM and an EC50 of 18.37 μM, resulting in a therapeutic index (TI) of 11.56. Geraniin showed important in vitro virucidal activity through blocking viral attachment. Compared with the virus group, the apoptosis rates in quercetin-, corilagin-, and geraniin-treated groups were significantly decreased ( p < 0.001 ).The expressions at the transcription genes of virus own replication key factors (including HSV-2 gD and VP16) and cytokines (including TBK1) of infected cells treated with quercetin, corilagin, and geraniin were inhibited. The in silico approaches demonstrated a high number of potential strong intermolecular interactions as hydrogen bonds between geraniin, corilagin, and the activity site of HSV-2 gD. Molecular docking studies demonstrated the effects of corilagin by targeting TBK1. Conclusions. Together, these results highlighted the importance of G.wilfordii treatment in HSV-2 infection and underscored its therapeutic potential. However, additional in vitro and in vivo research was required to validate our findings.

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Section: Methodsmentioning

confidence: 99%

Antiviral Effect of Polyphenolic Substances in Geranium wilfordii Maxim against HSV-2 Infection Using in vitro and in silico Approaches

Zhang

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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“…[24]. Patients with LSCC were divided into the high-and low-risk groups according to their median risk score.The co-expression network between the autophagy-related mRNAs and the lncRNAs included in prognosis signature was constructed and visualized using Cytoscape v3.7.1 software [25].…”

Section: Construction Of the Prognostic Signature And Risk Score Calculationmentioning

confidence: 99%

An Autophagy-related Long Non-coding RNA Prognostic Signature for Laryngeal Squamous Cell Carcinoma

Shen

Huang

et al. 2021

Preprint

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Background: Laryngeal squamous cell carcinoma (LSCC) is the second most common malignant tumor in the head and neck. Considering the role of autophagy in tumor development and drug resistance, we investigated the potential prognostic value of autophagy-related long no-coding RNAs (lncRNAs) in LSCC patients. Methods: Autophagy-related lncRNAs were screened out based on the Cancer Genome Atlas (TCGA) database. Subsequently, five autophagy-related lncRNAs with prognostic value were identified through univariate and multivariate Cox regression analysis. Based on these prognosis-related lncRNAs, a risk signature was established, and the patients with LSCC were divided into the low- and high-risk groups. Finally, a nomogram based on the prognosis signature was constructed. Results: The overall survival time of the high-risk group was significantly shorter than that of the low-risk one (p<0.0001). Receiver operating characteristic curve (ROC) analysis was performed to further confirm the validity of the model (ROC of training set: 0.841, ROC of test set: 0.718, ROC of entire set: 0.757). Univariate and multivariate regression analyses demonstrated that ours is an independent prognosis signature of LSCC. The nomogram integrating the five-lncRNA signature and clinical factors was then constructed for clinical application. Conclusion: In summary, our signature of the five autophagy-associated lncRNAs can serve as an effective prognostic indicator for patients with LSCC.

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“…erefore, this experiment used FA as raw material, and the chemical composition was determined by UPLC-QTOF-MS/MS. In addition, the active ingredient, disease target, and the action pathway were investigated to obtain the underlined mechanism used by FA on MDD, which was further verified by molecular docking [15][16][17].…”

Section: Introductionmentioning

confidence: 97%

Based on UPLC-Q-TOF-MS/MS, Systematic Network Pharmacology, and Molecular Docking to Explore the Potential Mechanism of Fructus Aurantii for Major Depression Disorder

Xie

Liu

Zheng

et al. 2021

Evidence-Based Complementary and Alternative Medicine

Self Cite

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Background. Major Depression Disorder (MDD) is a common mental disease that has become one of the world’s major medical diseases. Currently, the Fructus Aurantii (FA) has been widely used to treat depression. However, the active substance ingredients and potential mechanisms of the shell antidepression have not yet been clarified. Method. First, we used ultraperformance liquid chromatography-quadrupole/time-of-flight tandem mass (UPLC-QTOF-MS/MS) technology to identify the chemical composition of the FA. Then, it is predicted for active ingredients, pharmaceutical disease target screening by DiscoveryStudio 2016 (DS), Metascape, and other databases, PPI network diagram, and FC core pathway. Finally, the system network pharmacology results are verified by molecular contact verification. Results. Forty-six compounds in FA were identified, and twelve active ingredients were determined. Various database information, PPI network analysis of 41 intersections, and 20 core targets including DRD2, MTOR, FASP3, and PIK3P1 were integrated. Finally, the MDD treatment is indicated by molecular docking, and the most relevant potential signal pathway is the PI3K-Akt signaling pathway.

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Integrated Phytochemical Analysis Based on UPLC-Q-TOF-MS/MS, Network Pharmacology, and Experiment Verification to Explore the Potential Mechanism of Platycodon grandiflorum for Chronic Bronchitis

Cited by 34 publications

References 51 publications

Antiviral Effect of Polyphenolic Substances in Geranium wilfordii Maxim against HSV-2 Infection Using in vitro and in silico Approaches

Antiviral Effect of Polyphenolic Substances in Geranium wilfordii Maxim against HSV-2 Infection Using in vitro and in silico Approaches

An Autophagy-related Long Non-coding RNA Prognostic Signature for Laryngeal Squamous Cell Carcinoma

Based on UPLC-Q-TOF-MS/MS, Systematic Network Pharmacology, and Molecular Docking to Explore the Potential Mechanism of Fructus Aurantii for Major Depression Disorder

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