A potential antiviral activity of Esculentoside A against binding interactions of SARS-COV-2 spike protein and angiotensin converting enzyme 2 (ACE2)

Autor: Hui-Xian Wang, Wen-Di Yu, Jin-Yuan Liu, Mao-Sen Zeng, Pei-Ping Xu
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Viral pathogenesis
viruses
02 engineering and technology
Molecular Dynamics Simulation
Spike protein
medicine.disease_cause
Inhibitory postsynaptic potential
Antiviral Agents
Biochemistry
Virus
Article
HCoV-OC43 coronavirus
Coronavirus OC43
Human
03 medical and health sciences
Structural Biology
Cell Line
Tumor
hemic and lymphatic diseases
medicine
Humans
Oleanolic Acid
Molecular Biology
030304 developmental biology
Coronavirus
chemistry.chemical_classification
0303 health sciences
Esculentoside A
SARS-CoV-2
fungi
virus diseases
General Medicine
Saponins
021001 nanoscience & nanotechnology
In vitro
COVID-19 Drug Treatment
Cell biology
Molecular Docking Simulation
chemistry
Viral replication
Molecular simulation
Spike Glycoprotein
Coronavirus
Angiotensin-converting enzyme 2
2019-nCoV
Angiotensin-Converting Enzyme 2
0210 nano-technology
Glycoprotein
Zdroj: International Journal of Biological Macromolecules
ISSN: 1879-0003
0141-8130
Popis: The recent emergence of the novel coronavirus (SARS-CoV-2) has resulted in a devastating pandemic with global concern. However, to date, there are no regimens to prevent and treat SARS-CoV-2 virus. There is an urgent need to identify novel leads with anti-viral properties that impede viral pathogenesis in the host system. Esculentoside A (EsA), a saponin isolated from the root of Phytolacca esculenta, is known to exhibit diverse pharmacological properties, especially anti-inflammatory activity. To our knowledge, SARS-CoV-2 uses angiotensin converting enzyme 2 (ACE2) to enter host cells. This is mediated through the proteins of SARS-CoV-2, especially the spike glycoprotein receptor binding domain. Thus, our primary goal is to prevent virus replication and binding to the host, which allows us to explore the efficiency of EsA on key surface drug target proteins using the computational biology paradigm approach. Here, the anti-coronavirus activity of EsA in vitro and its potential mode of inhibitory action on the S-protein of SARS-CoV-2 were investigated. We found that EsA inhibited the HCoV-OC43 coronavirus during the attachment and penetration stage. Molecular docking results showed that EsA had a strong binding affinity with the spike glycoprotein from SARS-CoV-2. The results of the molecular dynamics simulation revealed that EsA had higher stable binding with the spike protein. These results demonstrated that Esculentoside A can act as a spike protein blocker to inhibit SARS-CoV-2. Considering the poor bioavailability and low toxicity of EsA, it is suitable as novel lead for the inhibitor against binding interactions of SARS-CoV-2 of S-protein and ACE2.
Databáze: OpenAIRE
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