Antiviral activity of astragaloside II, astragaloside III and astragaloside IV compounds against dengue virus: Computational docking and in vitro studies

Purushothaman, Indu; Arunagirinathan, Narasingam; Rameshkumar, Marimuthu Ragavan; Sangeetha, K; Angamuthu, Divyadarshini; Swaminathan, Rajaraman

doi:10.1016/j.micpath.2020.104563

Cited by 20 publications

(9 citation statements)

References 51 publications

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“…To create various conformations and pretreat compound structures, Schrodinger software was employed. [ 33 ] The Sitemap module was used to investigate and characterize binding locations when hydrogen atoms were taken out of and added back into protein structures. The molecular docking of substances and proteins was simulated using the ligand-dock module, and the docking score was assessed using the docking score function.…”

Section: Methodsmentioning

confidence: 99%

Exploring the action mechanism of Jinxin oral liquid on asthma by network pharmacology, molecular docking, and microRNA recognition

Chen,

Zhu,

et al. 2023

Medicine

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Using network pharmacology, molecular docking, and microRNA recognition, we have elucidated the mechanisms underlying the treatment of asthma by Jinxin oral liquid (JXOL). We began by identifying and normalizing the active compounds in JXOL through searches in the traditional Chinese medicine systems pharmacology database, SwissADME database, encyclopedia of traditional Chinese medicine database, HERB database, and PubChem. Subsequently, we gathered and standardized the targets of these active compounds from sources including the encyclopedia of traditional Chinese medicine database, similarity ensemble approach dataset, UniProt, and other databases. Disease targets were extracted from GeneCards, PharmGKB, OMIM, comparative toxicogenomics database, and DisGeNET. The intersection of targets between JXOL and asthma was determined using a Venn diagram. We visualized a Formula-Herb-Compound-Target-Disease network and a protein-protein interaction network using Cytoscape 3.9.0. Molecular docking studies were performed using Schrodinger software. To identify pathways related to asthma, we conducted gene ontology functional analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis using Metascape. MicroRNAs regulating the hub genes were obtained from the miRTarBase database, and a network linking these targets and miRNAs was constructed. Finally, we found 88 bioactive components in JXOL and 218 common targets with asthma. Molecular docking showed JXOL key compounds strongly bind to HUB targets. According to gene ontology biological process analysis and Kyoto encyclopedia of genes and genomes pathway enrichment analysis, the PI3K-Akt signaling pathway, the MAPK signaling pathway, or the cAMP signaling pathway play a key role in treating of asthma by JXOL. The HUB target-miRNA network showed that 6 miRNAs were recognized. In our study, we have revealed for the first time the unique components, multiple targets, and diverse pathways in JXOL that underlie its mechanism of action in treating asthma through miRNAs.

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Section: Methodsmentioning

confidence: 99%

Exploring the action mechanism of Jinxin oral liquid on asthma by network pharmacology, molecular docking, and microRNA recognition

Chen,

Zhu,

et al. 2023

Medicine

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“…Then, using the PDB database ( https://www.rcsb.org/ ) and Uniprot database ( https://www.uniprot.org/ ) [ 36 ], the target protein crystal structure TP53 with high resolution (Å) and complete structure TP53 (PDB ID : 1YC5, The resolution is 1.4 Å), STAT3(PDB ID : 6NJS, resolution 2.70 Å), MAPK1(PDB ID : 2Y9Q, resolution 1.55 Å), AKT1(PDB ID : 1UNQ, resolution 0.98 Å) and MAPK3(PDB ID : 4QTB, resolution 1.40 Å). Molecular docking was performed by Schrödinger Maestro software (version free) [ 37 ]. Use LigPrep and Protein Preparation Wizard plug-ins to pretreat ligand molecules and target proteins, hydrogenate proteins, remove water molecules, and charge them; The receptor grid generation plug-in is used to generate the target protein grid file, and all amino acid residues within the radius of 10 are used as active cavities; Finally, the ligand docking plug-in is used to dock the ligand molecule with the target protein, and the docking diagram and docking score are output to evaluate the docking of the receptor and the ligand.…”

Section: Methodsmentioning

confidence: 99%

Prediction of the Active Components and Mechanism of Forsythia suspensa Leaf against Respiratory Syncytial Virus Based on Network Pharmacology

Wang

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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Objective. Forsythia suspensa leaf (FSL) has been used as a health tea in China for centuries. Previous experiments have proved that FSL extract has a good effect on the antirespiratory syncytial virus (RSV) in vitro, but its exact mechanism is not clear. Therefore, this study aims to determine the active components and targets of FSL and further explore its anti-RSV mechanism. Methods. UPLC-Q-Exactive-MS was used to analyze the main chemical components of FSL. The compound disease target network, PPI, GO, and KEGG were used to obtain key targets and potential ways. Then, the molecular docking was verified by Schrödinger Maestro software. Next, the cell model of RSV infection was established, and the inhibitory effect of each drug on RSV was detected. Finally, western blotting was used to detect the effect of the active components of FSL on the expression of PI3K/AKT signaling pathway-related protein. Results. UPLC-Q-Exactive-MS analysis showed that there were 67 main chemical constituents in FSL, while network pharmacological analysis showed that there were 169 anti-RSV targets of the active components in FSL, involving 177 signal pathways, among which PI3K/AKT signal pathway played an important role in the anti-RSV process of FSL. The results of molecular docking showed that cryptochlorogenic acid, phillyrin, phillygenin, rutin, and rosmarinic acid had higher binding activities to TP53, STAT3, MAPK1, AKT1, and MAPK3, respectively. In vitro experiments showed that phillyrin and rosmarinic acid could effectively improve the survival rate of RSV-infected cells, increase the expression level of PI3K, and decrease the expression level of AKT. Conclusion. The active ingredients of FSL, phillyrin, and rosmarinic acid can play an anti-RSV role by inhibiting PI3K/AKT signaling pathway. This study provides reliable theoretical and experimental support for the anti-RSV treatment of FSL.

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“…1 ) has attracted tremendous concern due to its neuroprotective 14 , hepatoprotective 15 , anticancer 16 , and antidiabetic activity 17 ; astragaloside III ( 5 , Fig. 1 ) could be a potential drug candidate for its anti-inflammatory 18 and substantial antiviral 19 activity. However, the low yield and intermittent supply of astragalosides from natural or cultivated sources of A .…”

Section: Introductionmentioning

confidence: 99%

Functional characterization of a cycloartenol synthase and four glycosyltransferases in the biosynthesis of cycloastragenol-type astragalosides from Astragalus membranaceus

Duan

Song

et al. 2023

Acta Pharmaceutica Sinica B

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Antiviral activity of astragaloside II, astragaloside III and astragaloside IV compounds against dengue virus: Computational docking and in vitro studies

Cited by 20 publications

References 51 publications

Exploring the action mechanism of Jinxin oral liquid on asthma by network pharmacology, molecular docking, and microRNA recognition

Exploring the action mechanism of Jinxin oral liquid on asthma by network pharmacology, molecular docking, and microRNA recognition

Prediction of the Active Components and Mechanism of Forsythia suspensa Leaf against Respiratory Syncytial Virus Based on Network Pharmacology

Functional characterization of a cycloartenol synthase and four glycosyltransferases in the biosynthesis of cycloastragenol-type astragalosides from Astragalus membranaceus

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