In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease
Issued Date
2023-01-01
Resource Type
eISSN
21678359
Scopus ID
2-s2.0-85159179650
Journal Title
PeerJ
Volume
11
Rights Holder(s)
SCOPUS
Bibliographic Citation
PeerJ Vol.11 (2023)
Suggested Citation
Boonthaworn K. In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease. PeerJ Vol.11 (2023). doi:10.7717/peerj.15086 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/82751
Title
In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease
Author(s)
Author's Affiliation
Other Contributor(s)
Abstract
Yellow head virus (YHV) is one of the most important pathogens in prawn cultivation. The outbreak of YHV could potentially result in collapses in aquaculture industries. Although a flurry of development has been made in searching for preventive and therapeutic approaches against YHV, there is still no effective therapy available in the market. Previously, computational screening has suggested a few cancer drugs to be used as YHV protease (3CLpro) inhibitors. However, their toxic nature is still of concern. Here, we exploited various computational approaches, such as deep learning-based structural modeling, molecular docking, pharmacological prediction, and molecular dynamics simulation, to search for potential YHV 3CLpro inhibitors. A total of 272 chalcones and flavonoids were in silico screened using molecular docking. The bioavailability, toxicity, and specifically drug-likeness of hits were predicted. Among the hits, molecular dynamics simulation and trajectory analysis were performed to scrutinize the compounds with high binding affinity. Herein, the four selected compounds including chalcones cpd26, cpd31 and cpd50, and a flavonoid DN071_f could be novel potent compounds to prevent YHV and GAV propagation in shrimp. The molecular mechanism at the atomistic level is also enclosed that can be used to further antiviral development.