Structure-Based In Silico Screening of Marine Phlorotannins for Potential Walrus Calicivirus Inhibitor

A new calicivirus isolated from a walrus was reported in 2004. Since unknown marine mammalian zoonotic viruses could pose great risks to human health, this study aimed to develop therapeutic countermeasures to quell any potential outbreak of a pandemic caused by this virus. We first generated a 3D m...

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Bibliographic Details
Published in:International journal of molecular sciences 2023-11, Vol.24 (21), p.15774
Main Authors: Kang, Nalae, Kim, Eun-A, Heo, Seong-Yeong, Heo, Soo-Jin
Format: Article
Language:English
Subjects:
Amino acids
Climate change
Coronaviruses
COVID-19
Disease
Drug discovery
Energy
Epidemics
Gastroenteritis
Health aspects
Marine mammals
Molecular dynamics
Natural products
Proteins
Severe acute respiratory syndrome
Simulation methods
Viral infections
Viral proteins
Viruses
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Summary:A new calicivirus isolated from a walrus was reported in 2004. Since unknown marine mammalian zoonotic viruses could pose great risks to human health, this study aimed to develop therapeutic countermeasures to quell any potential outbreak of a pandemic caused by this virus. We first generated a 3D model of the walrus calicivirus capsid protein and identified compounds from marine natural products, especially phlorotannins, as potential walrus calicivirus inhibitors. A 3D model of the target protein was generated using homology modeling based on two publicly available template sequences. The sequence of the capsid protein exhibited 31.3% identity and 42.7% similarity with the reference templates. The accuracy and reliability of the predicted residues were validated via Ramachandran plotting. Molecular docking simulations were performed between the capsid protein 3D model and 17 phlorotannins. Among them, five phlorotannins demonstrated markedly stable docking profiles; in particular, 2,7-phloroglucinol-6,6-bieckol showed favorable structural integrity and stability during molecular dynamics simulations. The results indicate that the phlorotannins are promising walrus calicivirus inhibitors. Overall, the study findings showcase the rapid turnaround of in silico-based drug discovery approaches, providing useful insights for developing potential therapies against novel pathogenic viruses, especially when the 3D structures of the viruses remain experimentally unknown.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms242115774