Computational modeling of the bat HKU4 coronavirus 3CLpro inhibitors as a tool for the development of antivirals against the emerging Middle East respiratory syndrome (MERS) coronavirus.

Areej AbuhammadRua'a A Al-AqtashBrandon J AnsonAndrew D MesecarMutasem Omar Taha

Published in: Journal of molecular recognition : JMR (2017)

MERS-CoV is an emerging virus that is closely related to the bat HKU4-CoV. 3CLpro is a potential drug target for coronavirus infection. HKU4-CoV 3CLpro is a useful surrogate model for the identification of MERS-CoV 3CLpro enzyme inhibitors. dbCICA is a very robust modeling method for hit identification. The phenylsulfonamide scaffold represents a potential starting point for MERS coronavirus 3CLpro inhibitors development.

Keyphrases

respiratory syndrome coronavirus
sars cov
coronavirus disease
bioinformatics analysis
climate change
risk assessment
electronic health record