In silico screening of chalcones and flavonoids as potential inhibitors against yellow head virus 3C-like protease.

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 (3CL^pro) 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 3CL^pro inhibitors. A total of 272 chalcones and flavon

SUBMITTER: Boonthaworn K 

PROVIDER: S-EPMC10135407 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature