scholarly journals Evaluation of Flavonoids as 2019-nCoV Cell Entry Inhibitor Through Molecular Docking and Pharmacological Analysis

2020 ◽  
Author(s):  
Deep Bhowmik ◽  
Rajat Nandi ◽  
Diwakar Kumar
Keyword(s):  
Molecular Docking ◽  
Host Cell ◽  
Drug Targets ◽  
Virus Entry ◽  
Cell Entry ◽  
Entry Inhibitor ◽  
Minimal Toxicity ◽  
Pharmacological Analysis ◽  
Rapid Spread ◽  
Effective Drugs

In this study we aimed at the receipt binding domain of S protein and ACE-2 receptor as a promising drug targets against SARS-CoV-2. Flavonoids with anti-viral properties were taken as ligand for molecular docking. Selected flavonoids showed extremely good pharmacokinetics properties with good absorption, solubility, metabolism, excretion,distribution, bioavailability and minimal toxicity. These identified lead flavonoids may act as potential compound for the development of effective drugs and may help in controlling the rapid spread of SARS-CoV-2 by potentially inhibiting the virus entry into the host cell.

scholarly journals Evaluation of Flavonoids as 2019-nCoV Cell Entry Inhibitor Through Molecular Docking and Pharmacological Analysis

2020 ◽  
Author(s):  
Deep Bhowmik ◽  
Rajat Nandi ◽  
Diwakar Kumar
Keyword(s):  
Molecular Docking ◽  
Host Cell ◽  
Drug Targets ◽  
Virus Entry ◽  
Cell Entry ◽  
Entry Inhibitor ◽  
Minimal Toxicity ◽  
Pharmacological Analysis ◽  
Rapid Spread ◽  
Effective Drugs

In this study we aimed at the receipt binding domain of S protein and ACE-2 receptor as a promising drug targets against SARS-CoV-2. Flavonoids with anti-viral properties were taken as ligand for molecular docking. Selected flavonoids showed extremely good pharmacokinetics properties with good absorption, solubility, metabolism, excretion,distribution, bioavailability and minimal toxicity. These identified lead flavonoids may act as potential compound for the development of effective drugs and may help in controlling the rapid spread of SARS-CoV-2 by potentially inhibiting the virus entry into the host cell.

scholarly journals Evaluation of flavonoids as 2019-nCoV cell entry inhibitor through molecular docking and pharmacological analysis

Heliyon ◽  
2021 ◽  
Vol 7 (3) ◽  
pp. e06515
Author(s):  
Deep Bhowmik ◽  
Rajat Nandi ◽  
Amresh Prakash ◽  
Diwakar Kumar
Keyword(s):  
Molecular Docking ◽  
Cell Entry ◽  
Entry Inhibitor ◽  
Pharmacological Analysis

scholarly journals Two-pore channels control Ebola virus host cell entry and are drug targets for disease treatment

Science ◽  
2015 ◽  
Vol 347 (6225) ◽  
pp. 995-998 ◽  
Author(s):  
Yasuteru Sakurai ◽  
Andrey A. Kolokoltsov ◽  
Cheng-Chang Chen ◽  
Michael W. Tidwell ◽  
William E. Bauta ◽  
...  
Keyword(s):  
Host Cell ◽  
Drug Targets ◽  
Ebola Virus ◽  
Cell Entry ◽  
Disease Treatment ◽  
Host Cell Entry

scholarly journals Exploring the Potential Molecular Mechanism of Scutellaria baicalensis Georgi in the Treatment of Gastric Cancer Based on Network Pharmacological Analysis and Molecular Docking Technology

2021 ◽  
Vol 12 ◽  
Author(s):  
Yi Tu ◽  
Quanli Wu ◽  
Jiarui He ◽  
Jiasheng Xu ◽  
Shasha Yu ◽  
...  
Keyword(s):  
Gastric Cancer ◽  
Free Energy ◽  
Molecular Docking ◽  
Molecular Mechanism ◽  
Therapeutic Effect ◽  
Drug Targets ◽  
Target Genes ◽  
Binding Free Energy ◽  
Scutellaria Baicalensis ◽  
Pharmacological Analysis

Objective: To explore the molecular mechanism of Scutellaria baicalensis Georgi in treating gastric cancer by network pharmacological analysis and molecular docking.Methods: Taking Scutellaria baicalensis Georgi as the object, the active components and corresponding potential drug targets in Scutellaria baicalensis Georgi were obtained from the database of TCM Pharmacological System Analysis Platform (TCMSP). GeneCards/OMIM/DrugBank and other databases were used to collect gastric cancer-related genes, and the obtained genes were intersected with drug targets to obtain the target genes of Scutellaria baicalensis Georgi on gastric cancer. Furthermore, the interaction network of Scutellaria baicalensis Georgi-active ingredients-target-gastric cancer-related genes was constructed. Protein–protein interaction analysis and gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis were performed on target genes. The PubChem website was used to screen the compounds corresponding to the target genes, and the target protein and 3D structure pdb format files were obtained from the PDB database. Finally, the molecular docking calculation was performed by the AutoDock Vina program. The in vivo cell experiments on the effect of Scutellaria baicalensis on proliferation and migration of gastric cancer cells were used to determine the therapeutic effect of Scutellaria baicalensis on gastric cancer, and the two genes ESR1 and FOS are the key targets of Scutellaria baicalensis on gastric cancer.Results: A total of 10 gastric cancer-related target genes were screened out, and Scutellaria baicalensis Georgi contained 10 active compounds targeting 10 gene sites. There are 30 effective compounds in Scutellaria baicalensis Georgi targeted to treat gastric cancer, and there are 91 corresponding targeting gene sites, involving a total of 10 pathways. The results of molecular docking show that ESR1, FOS, and Scutellaria baicalensis Georgi have good binding free energy and docking fraction. The docking fraction of FOS is −4.200 and the binding free energy is −27.893 kcal/mol. The docking fraction of ESR1 is −5.833 and the binding free energy is −30.001 kcal/mol. The effect of Scutellaria baicalensis Georgi on gastric cancer was verified by in vitro cell experiments and Western blotting.Conclusion:Scutellaria baicalensis Georgi can target and regulate multiple signal pathways by acting on ESR1 and FOS gene loci, thus having a potential therapeutic effect on gastric cancer.

scholarly journals Identification of Ellagic Acid from Plant Rhodiola rosea L. as an Anti-Ebola Virus Entry Inhibitor

Viruses ◽  
2018 ◽  
Vol 10 (4) ◽  
pp. 152 ◽  
Author(s):  
Qinghua Cui ◽  
Ruikun Du ◽  
Manu Anantpadma ◽  
Adam Schafer ◽  
Lin Hou ◽  
...  
Keyword(s):  
Ellagic Acid ◽  
Ebola Virus ◽  
Virus Entry ◽  
Rhodiola Rosea ◽  
Entry Inhibitor

scholarly journals Identification of Diaryl-Quinoline Compounds as Entry Inhibitors of Ebola Virus

Viruses ◽  
2018 ◽  
Vol 10 (12) ◽  
pp. 678 ◽  
Author(s):  
Qinghua Cui ◽  
Han Cheng ◽  
Rui Xiong ◽  
Gang Zhang ◽  
Ruikun Du ◽  
...  
Keyword(s):  
Drug Development ◽  
Ebola Virus ◽  
Virus Disease ◽  
Virus Entry ◽  
Surface Protein ◽  
Host Cells ◽  
Entry Inhibitor ◽  
Entry Inhibitors ◽  
Promising Target ◽  
Virus Entry Inhibitors

Ebola virus is the causative agent of Ebola virus disease in humans. The lethality of Ebola virus infection is about 50%, supporting the urgent need to develop anti-Ebola drugs. Glycoprotein (GP) is the only surface protein of the Ebola virus, which is functionally critical for the virus to attach and enter the host cells, and is a promising target for anti-Ebola virus drug development. In this study, using the recombinant HIV-1/Ebola pseudovirus platform we previously established, we evaluated a small molecule library containing various quinoline compounds for anti-Ebola virus entry inhibitors. Some of the quinoline compounds specifically inhibited the entry of the Ebola virus. Among them, compound SYL1712 was the most potent Ebola virus entry inhibitor with an IC50 of ~1 μM. The binding of SYL1712 to the vial glycoprotein was computationally modeled and was predicted to interact with specific residues of GP. We used the time of the addition assay to show that compound SYL1712 blocks Ebola GP-mediated entry. Finally, consistent with being an Ebola virus entry inhibitor, compound SYL1712 inhibited infectious Ebola virus replication in tissue culture under biosafety level 4 containment, with an IC50 of 2 μM. In conclusion, we identified several related molecules with a diaryl-quinoline scaffold as potential anti-EBOV entry inhibitors, which can be further optimized for anti-Ebola drug development.

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