Identification of novel SARS-CoV-2 3CLpro inhibitors by molecular docking, in vitro assays, molecular dynamics simulations and DFT analyses

• Main Authors: Keli Zong (Author), Chaochun Wei (Author), Wei Li (Author), Jiajun Ruan (Author), Susu Zhang (Author), Jingjing Li (Author), Xiaojing Liu (Author), Xu Zhao (Author), Ruiyuan Cao (Author), Hong Yan (Author), Xingzhou Li (Author)
• Format: Book
• Published: Frontiers Media S.A., 2024-10-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

IntroductionSARS-CoV-2 pandemic has presented a significant threat to global health and the economy, necessitating urgent efforts to develop effective antiviral drugs. The main protease (3CLpro) of SARS-CoV-2 is a critical target for antiviral therapy due to its essential role in viral replication.M...