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Article: In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking.

Gao, Liang-Qin / Xu, Jing / Chen, Shao-Dong

2020 Volume 26, Issue 7, Page(s) 527–532

Abstract: Objective: To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme II(ACE2) as ... ...

Abstract	Objective: To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme II(ACE2) as receptors, using computer virtual screening technique, so as to provide a basis for combination forecasting. Methods: The molecular docking of CHM with the SARS-Cov-2 3CL hydrolase and the ACE2 converting enzyme, which were taken as the targets, was achieved by the Autodock Vina software. The CHM monomers acting on 3CLpro and ACE2 receptors were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, the active ingredients were selected, and the key CHMs and compounds were speculated. Based on the perspective of network pharmacology, the chemical-target network was constructed, and the functional enrichment analysis of gene ontology and the pathway enrichment analysis of Kyoto encyclopedia of genes and genomes were carried out by DAVID to speculate about the mechanism of action of the core drug pairs. Results: There are 6 small molecule compounds that have the optimal binding energy with the two target proteins. Among 238 potential anti-COVID-19 herbs screened in total, 16 kinds of CHM containing the most active ingredients, and 5 candidate anti-COVID-19 herbs that had been used in high frequency, as well as a core drug pair, namely, Forsythiae Fructus-Lonicerae Japonicae Flos were selected. Conclusion: The core drug pair of Forsythiae Fructus-Lonicerae Japonicae Flos containing multiple components and targets is easy to combine with 3CLpro and ACE2, and exerts an anti-COVID-19 pneumonia effect through multi-component and multi-target, and plays the role of anti-COVID-19 pneumonia in multi-pathway.
MeSH term(s)	Betacoronavirus/metabolism ; Computer Simulation ; Coronavirus Infections/drug therapy ; Drugs, Chinese Herbal/therapeutic use ; Gene Ontology ; Humans ; Molecular Docking Simulation ; Pandemics ; Peptidyl-Dipeptidase A/metabolism ; Pneumonia, Viral/drug therapy ; Thermodynamics
Chemical Substances	Drugs, Chinese Herbal ; Peptidyl-Dipeptidase A (EC 3.4.15.1) ; angiotensin converting enzyme 2 (EC 3.4.17.-)
Keywords	covid19
Language	English
Publishing date	2020-07-06
Publishing country	China
Document type	Journal Article
ZDB-ID	2171254-2
ISSN	1993-0402 ; 1672-0415
ISSN (online)	1993-0402
ISSN	1672-0415
DOI	10.1007/s11655-020-3476-x
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking

Gao, Liang-qin / Xu, Jing / Chen, Shao-dong

Chinese Journal of Integrative Medicine

2020 Volume 26, Issue 7, Page(s) 527–532

Keywords	Complementary and alternative medicine ; Pharmacology (medical) ; General Medicine ; covid19
Language	English
Publisher	Springer Science and Business Media LLC
Publishing country	us
Document type	Article ; Online
ZDB-ID	2171254-2
ISSN	1993-0402 ; 1672-0415
ISSN (online)	1993-0402
ISSN	1672-0415
DOI	10.1007/s11655-020-3476-x
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Study on Plastic Constitutive Relation and Ductile Fracture Criterion of AM60B Magnesium Alloy.

Yang, Qin / Jiang, Bin / Gao, Liang / Gao, Yuyang / Liang, Bin / Lan, Sha / Qin, Zeng / Zou, Wenjun / Yang, Fengying / Pan, Fusheng

Materials (Basel, Switzerland)

2024 Volume 17, Issue 7

Abstract: It is currently a challenge to accurately predict the deformation and fracture behavior of metal parts in automobile crashes. Many studies have shown that the deformation and fracture behavior of materials are significantly affected by the stress state ... ...

Abstract	It is currently a challenge to accurately predict the deformation and fracture behavior of metal parts in automobile crashes. Many studies have shown that the deformation and fracture behavior of materials are significantly affected by the stress state during automobile crashes with complex stress state characteristics. In order to further promote the application of die-cast magnesium alloys in automobiles, it is particularly important to study the material deformation and fracture behavior of die-cast magnesium alloys. In this paper, the mechanical properties of the AM60B die-cast magnesium alloy sheet under four stress states (shear, tension, R10 notch tension, and cupping) were designed and tested. Based on the von Mises isotropic constitutive model and Swift weighted Hockett-Sherby hardening model, the plastic constitutive model of die-cast magnesium alloy was established. Based on the plastic model and the fracture model (JC, MMC, and DIEM) considering the influence of three stress states, the deformation and fracture behavior of the AM60B die-cast magnesium alloy front-end members in three-point bending were predicted by experiments and finite element simulation. The experimental results show that the deformation mode and loading-displacement curve trend of the AM60B die-cast magnesium alloy front members are the same, the crack initiation point and crack initiation time are the same, and the crack shape is similar. The results show that the complex stress state constitutive model parameters and the DIEM fracture model obtained in this paper can accurately predict the deformation and fracture failure behavior of the AM60B die-cast magnesium alloy sheet.
Language	English
Publishing date	2024-04-07
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2487261-1
ISSN	1996-1944
ISSN	1996-1944
DOI	10.3390/ma17071684
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme II Using Molecular Docking

Gao, Liang-Qin / Xu, Jing / Chen, Shao-Dong

Chin J Integr Med

Abstract: OBJECTIVE: To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme II(ACE2) as ... ...

Abstract	OBJECTIVE: To seek potential Chinese herbal medicine (CHM) for the treatment of coronavirus disease 2019 (COVID-19) through the molecular docking of the medicine with SARS-CoV-2 3CL hydrolytic enzyme and the angiotensin converting enzyme II(ACE2) as receptors, using computer virtual screening technique, so as to provide a basis for combination forecasting. METHODS: The molecular docking of CHM with the SARS-Cov-2 3CL hydrolase and the ACE2 converting enzyme, which were taken as the targets, was achieved by the Autodock Vina software. The CHM monomers acting on 3CLpro and ACE2 receptors were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform, the active ingredients were selected, and the key CHMs and compounds were speculated. Based on the perspective of network pharmacology, the chemical-target network was constructed, and the functional enrichment analysis of gene ontology and the pathway enrichment analysis of Kyoto encyclopedia of genes and genomes were carried out by DAVID to speculate about the mechanism of action of the core drug pairs. RESULTS: There are 6 small molecule compounds that have the optimal binding energy with the two target proteins. Among 238 potential anti-COVID-19 herbs screened in total, 16 kinds of CHM containing the most active ingredients, and 5 candidate anti-COVID-19 herbs that had been used in high frequency, as well as a core drug pair, namely, Forsythiae Fructus-Lonicerae Japonicae Flos were selected. CONCLUSION: The core drug pair of Forsythiae Fructus-Lonicerae Japonicae Flos containing multiple components and targets is easy to combine with 3CLpro and ACE2, and exerts an anti-COVID-19 pneumonia effect through multi-component and multi-target, and plays the role of anti-COVID-19 pneumonia in multi-pathway.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #635450
Database	COVID19

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Article ; Online: Efficacy and Safety of the Soft Torqueable Catheter Optimized For Intracranial Access in the Endovascular Treatment of Acute Ischemic Stroke: A Meta-Analysis.

Gao, Wen / Qin, Bin / Qin, Huixun / Qin, Cheng / Zhang, Jiede / Liang, Yumin / Qin, Chao

World neurosurgery

2022 Volume 171, Page(s) 167–174.e7

Abstract: Objective: Acute ischemic stroke (AIS) is a severe, life-threatening type of stroke with poor prognosis and high recurrence rate, mainly attributed to large vessel occlusion (LVO). Improved understanding of the safety and effectiveness of the Soft ... ...

Abstract	Objective: Acute ischemic stroke (AIS) is a severe, life-threatening type of stroke with poor prognosis and high recurrence rate, mainly attributed to large vessel occlusion (LVO). Improved understanding of the safety and effectiveness of the Soft Torqueable Catheter Optimized For Intracranial Access (SOFIA) for LVO-AIS might guide practitioners. Therefore, we conducted this study focusing on neurological outcomes, procedure-related complications, and recanalization rates. Methods: We collected data in January 2022 from PubMed, Cochrane, Web of Science, and Embase. The study considered that assessed the effects of the SOFIA catheter in treatment of LVO-AIS. We extracted data narratively and expressed the results with the proportions and 95% confidence intervals (CI). Results: We included 17 studies reporting on 2106 patients treated with the SOFIA catheter. The successful recanalization rate was 77% (95% CI, 71%-83%) with the SOFIA catheter alone and the application of a rescue stent-retriever was observed in 28% (95% CI, 23%-33%) of cases, resulting in an overall successful recanalization rate of 90% (95% CI, 87%-92%). A pooled estimate of 45% (95% CI, 39%-51%) was observed for functional independence at 90 days, 15% (95% CI, 11%-20%) for mortality at 90 days, and 5% (95% CI, 3%-8%) for symptomatic intracranial hemorrhage. Conclusions: This meta-analysis revealed that aspiration thrombectomy with the SOFIA catheter is a safer and effective treatment modality for LVO-AIS.
MeSH term(s)	Humans ; Ischemic Stroke/etiology ; Brain Ischemia/etiology ; Retrospective Studies ; Stroke/etiology ; Thrombectomy/methods ; Catheters/adverse effects ; Treatment Outcome ; Endovascular Procedures/methods
Language	English
Publishing date	2022-12-13
Publishing country	United States
Document type	Meta-Analysis ; Journal Article ; Review
ZDB-ID	2534351-8
ISSN	1878-8769 ; 1878-8750
ISSN (online)	1878-8769
ISSN	1878-8750
DOI	10.1016/j.wneu.2022.12.038
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Zs.A 1159: Show issues

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Article ; Online: Sunlight-Activated Hour-Long Afterglow from Transparent and Flexible Polymers.

Zhou, Yusheng / Zhang, Peng / Liu, Zhen / Yan, Wenqing / Gao, Haiyang / Liang, Guodong / Qin, Wei

Advanced materials (Deerfield Beach, Fla.)

2024 Volume 36, Issue 16, Page(s) e2312439

Abstract: Afterglow materials featuring long emission durations ranging from milliseconds to hours have garnered increasing interest owing to their potential applications in sensing, bioimaging, and anti-counterfeiting. Unfortunately, polymeric materials rarely ... ...

Abstract	Afterglow materials featuring long emission durations ranging from milliseconds to hours have garnered increasing interest owing to their potential applications in sensing, bioimaging, and anti-counterfeiting. Unfortunately, polymeric materials rarely exhibit afterglow properties under ambient conditions because of the rapid nonradiative decay rate of triplet excitons. In this study, hour-long afterglow (HLA) polymer films are fabricated using a facile molecular doping strategy. Flexible and transparent polymer films emitted a bright afterglow lasting over 11 h at room temperature in air, which is one of the best performances among the organic afterglow materials reported to date. Intriguingly, HLA polymer films can be activated by sunlight, and their cyan afterglow in air can be readily observed by the naked eye. Moreover, the HLA color of the polymer films could be tuned from cyan to red through the Förster resonance energy transfer mechanism. Their application in flexible displays and information storage has also been demonstrated. With remarkable advantages, including an hour-long and bright afterglow, tunable afterglow colors, superior flexibility and transparency, and ease of fabrication, the HLA polymer paves the way for the practical application of afterglow materials in the engineering sector.
Language	English
Publishing date	2024-02-05
Publishing country	Germany
Document type	Journal Article
ZDB-ID	1474949-X
ISSN	1521-4095 ; 0935-9648
ISSN (online)	1521-4095
ISSN	0935-9648
DOI	10.1002/adma.202312439
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Network pharmacological analysis on the mechanism of Linggui Zhugan decoction for nonalcoholic fatty liver disease.

Gao, Songlin / Wei, Liuting / Qin, Yan / Zhang, Peng / Quan, Tingwei / Liang, Fei / Huang, Guihua

Medicine

2024 Volume 103, Issue 10, Page(s) e37281

Abstract: Nonalcoholic fatty liver disease (NAFLD), represents a chronic progressive disease that imposes a significant burden on patients and the healthcare system. Linggui Zhugan decoction (LGZGD) plays a substantial role in treating NAFLD, but its exact ... ...

Abstract	Nonalcoholic fatty liver disease (NAFLD), represents a chronic progressive disease that imposes a significant burden on patients and the healthcare system. Linggui Zhugan decoction (LGZGD) plays a substantial role in treating NAFLD, but its exact molecular mechanism is unknown. Using network pharmacology, this study aimed to investigate the mechanism of action of LGZGD in treating NAFLD. Active ingredients and targets were identified through the integration of data from the TCMSP, GEO, GeneCards, and OMIM databases. Cytoscape 3.9.1 software, in conjunction with the STRING platform, was employed to construct network diagrams and screen core targets. The enrichment analysis of gene ontology and the Kyoto Encyclopedia of Genes and Genomes pathways were conducted by using the R. Molecular docking of the active ingredients and core targets was performed with AutoDock Vina software. We obtained 93 and 112 active ingredients and potential targets using the bioinformatic analysis of LGZGD in treating NAFLD. The primary ingredients of LGZGD included quercetin, kaempferol, and naringenin. The core targets were identified AKT1, MYC, HSP90AA1, HIF1A, ESR1, TP53, and STAT3. Gene ontology function enrichment analysis revealed associations with responses to nutrient and oxygen levels, nuclear receptor activity, and ligand-activated transcription factor activity. Kyoto Encyclopedia of Genes and Genomes signaling pathway analysis implicated the involvement of the PI3K-Akt, IL-17, TNF, Th17 cell differentiation, HIF-1, and TLR signaling pathways. Molecular docking studies indicated strong binding affinities between active ingredients and targets. LGZGD intervenes in NAFLD through a multi-ingredient, multi-target, and multi-pathway approach. Treatment with LGZGD can improve insulin resistance, oxidative stress, inflammation, and lipid metabolism associated with NAFLD.
MeSH term(s)	Humans ; Non-alcoholic Fatty Liver Disease/drug therapy ; Molecular Docking Simulation ; Phosphatidylinositol 3-Kinases ; Cell Differentiation ; Computational Biology ; Drugs, Chinese Herbal/pharmacology ; Drugs, Chinese Herbal/therapeutic use
Chemical Substances	Phosphatidylinositol 3-Kinases (EC 2.7.1.-) ; Drugs, Chinese Herbal
Language	English
Publishing date	2024-03-08
Publishing country	United States
Document type	Journal Article
ZDB-ID	80184-7
ISSN	1536-5964 ; 0025-7974
ISSN (online)	1536-5964
ISSN	0025-7974
DOI	10.1097/MD.0000000000037281
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: The Effectiveness of Exercise-based Rehabilitation in People with Hand Osteoarthritis: A Systematic Review with Meta-analysis.

Huang, Lu / Zhang, Zhi-Yuan / Gao, Min / Wang, Xiao-Qi / Duan, Xiao-Qin / Liu, Zhong-Liang

The Journal of orthopaedic and sports physical therapy

2024 , Page(s) 1–35

Abstract: OBJECTIVE: ...

Abstract	OBJECTIVE:
Language	English
Publishing date	2024-03-20
Publishing country	United States
Document type	Journal Article ; Review
ZDB-ID	604640-x
ISSN	1938-1344 ; 0190-6011
ISSN (online)	1938-1344
ISSN	0190-6011
DOI	10.2519/jospt.2024.12241
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Article: A Review on Regulation of Irrigation Management on Wheat Physiology, Grain Yield, and Quality.

Si, Zhuanyun / Qin, Anzhen / Liang, Yueping / Duan, Aiwang / Gao, Yang

Plants (Basel, Switzerland)

2023 Volume 12, Issue 4

Abstract: Irrigation has been pivotal in sustaining wheat as a major food crop in the world and is increasingly important as an adaptation response to climate change. In the context of agricultural production responding to climate change, improved irrigation ... ...

Abstract	Irrigation has been pivotal in sustaining wheat as a major food crop in the world and is increasingly important as an adaptation response to climate change. In the context of agricultural production responding to climate change, improved irrigation management plays a significant role in increasing water productivity (WP) and maintaining the sustainable development of water resources. Considering that wheat is a major crop cultivated in arid and semi-arid regions, which consumes high amounts of irrigation water, developing wheat irrigation management with high efficiency is urgently required. Both irrigation scheduling and irrigation methods intricately influence wheat physiology, affect plant growth and development, and regulate grain yield and quality. In this frame, this review aims to provide a critical analysis of the regulation mechanism of irrigation management on wheat physiology, plant growth and yield formation, and grain quality. Considering the key traits involved in wheat water uptake and utilization efficiency, we suggest a series of future perspectives that could enhance the irrigation efficiency of wheat.
Language	English
Publishing date	2023-02-04
Publishing country	Switzerland
Document type	Journal Article ; Review
ZDB-ID	2704341-1
ISSN	2223-7747
ISSN	2223-7747
DOI	10.3390/plants12040692
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Clinical Performance of Immunonephelometric Assay and Chemiluminescent Immunoassay for Detection of IgG Subclasses in Chinese.

Qin, Yan / Jia, Yuhan / Liang, Congcong / Fu, Rui / Liang, Zhaojun / Wang, Yanlin / Feng, Min / Gao, Chong / Luo, Jing

Journal of clinical laboratory analysis

2024 , Page(s) e25033

Abstract: Background: Detection of IgG subclasses (IgGSc) is vital for the diagnosis and management of disease, especially IgG4-related diseases (IgG4-RD). This study aimed to evaluate the performances of the chemiluminescent immunoassay (CLIA) for detecting ... ...

Abstract	Background: Detection of IgG subclasses (IgGSc) is vital for the diagnosis and management of disease, especially IgG4-related diseases (IgG4-RD). This study aimed to evaluate the performances of the chemiluminescent immunoassay (CLIA) for detecting IgGSc and diagnosing IgG4-RD by IgGSc. Methods: A total of 40 individuals with IgG4-RD, 40 with primary Sjogren's syndrome (pSS), and 40 healthy controls (HCs) were enrolled. Serum samples were collected for the simultaneous detection of IgG1, IgG2, IgG3, and IgG4 by the Siemens immunonephelometric assay and the CLIA. The correlation analysis was performed, and diagnostic value was analyzed by the receiver operating characteristic (ROC) curve. Results: Patients with IgG4-RD had higher IgG4 (p < 0.001) and lower IgG1 (p < 0.001) than those with pSS, and HC. The results by the Siemens immunonephelometric assay and the CLIA showed a strong correlation in detecting IgG1, IgG2, IgG3, and IgG4 (r = 0.937, r = 0.847, r = 0.871, r = 0.990, all p < 0.001, respectively). The sum of IgG1, IgG2, IgG3, and IgG4 using two assays strongly correlated with total IgG by the IMMAGE 800 (r = 0.866, r = 0.811, both p < 0.001, respectively). For discriminating IgG4-RD from pSS and HC, no significant differences were observed in CLIA IgG4 and Siemens immunonephelometric assay IgG4 (z = 0.138, p = 0.891), which provided the area under the curves (AUCs) of 0.951 (p < 0.001) and 0.950 (p < 0.001), respectively. The AUCs of CLIA IgG1 and Siemens immunonephelometric assay IgG1 in distinguishing pSS from IgG4-RD and HC were 0.761 (p < 0.001) and 0.765 (p < 0.001), respectively, with no significant differences (z = 0.228, p = 0.820). Conclusions: The CLIA and the Siemens immunonephelometric assay appeared to have good consistency with comparable diagnostic value in detecting IgGSc, especially IgG4, and IgG1 that can accurately identify IgG4-RD or pSS in clinical practice.
Language	English
Publishing date	2024-04-02
Publishing country	United States
Document type	Journal Article
ZDB-ID	645095-7
ISSN	1098-2825 ; 0887-8013
ISSN (online)	1098-2825
ISSN	0887-8013
DOI	10.1002/jcla.25033
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