Abstract
The recent pandemic of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 has raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and Middle East respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.
【저자키워드】 COVID-19, SARS-CoV-2, coronavirus, molecular docking, natural products, Molecular dynamics simulation, Protein homology modelling, 【초록키워드】 coronavirus disease, pandemic, Drug discovery, SARS-CoV, 3CLpro, MERS-CoV, Anti-viral, Health, Control, compounds, Analysis, Coronavirus replication, genome sequence, Middle East, acute respiratory syndrome, enzyme, cysteine protease, sequence, Chinese, respiratory syndrome coronavirus, recent, homology model, caused, raised, nine, analysed, screened, 【제목키워드】 Drug discovery, 3CLpro, plant,