Structure-Based In Silico Screening of Marine Phlorotannins for Potential Walrus Calicivirus Inhibitor
SCIE
SCOPUS
Cited 0 time in
WEB OF SCIENCE
Cited 1 time in
Scopus
-
Title
- Structure-Based In Silico Screening of Marine Phlorotannins for Potential Walrus Calicivirus Inhibitor
-
Author(s)
- Kang, Na Lae; Kim, Eun A; Heo, Seong Yeong; Heo, Soo Jin
- KIOST Author(s)
- Kang, Na Lae(강나래); Kim, Eun A(김은아); Heo, Seong Yeong(허성영); Heo, Soo Jin(허수진)
-
Alternative Author(s)
- 강나래; 김은아; 허성영; 허수진
-
Publication Year
- 2023-11
-
Abstract
- 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
- 1661-6596
-
URI
- https://sciwatch.kiost.ac.kr/handle/2020.kiost/44859
-
DOI
- 10.3390/ijms242115774
-
Bibliographic Citation
- International Journal of Molecular Sciences, v.24, no.21, 2023
-
Publisher
- Multidisciplinary Digital Publishing Institute (MDPI)
-
Keywords
- in silico; phlorotannin; walrus calicivirus
-
Type
- Article
-
Language
- English
-
Document Type
- Article
- Files in This Item:
-
There are no files associated with this item.
Items in ScienceWatch@KIOST are protected by copyright, with all rights reserved, unless otherwise indicated.