Exploring the Traditional Chinese Medicine (TCM) database chemical space to target I7L protease from monkeypox virus using molecular screening and simulation approaches

• Main Authors: Khan, Abbas *, Shahab, Muhammad, Nasir, Faryal, Waheed, Yasir, Alshammari, Abdulrahman, Mohammad, Anwar, Gu, Zichen, Rong, Peili, Wei, Dong-Qing
• Format: Article
• Published: Taylor and Francis Group 2023
• Subjects: QP Physiology; R Medicine (General); RA Public aspects of medicine
• Online Access: http://eprints.sunway.edu.my/2905/; https://doi.org/10.1080/1062936X.2023.2250723
• Institution: Sunway University

In the current study, we used molecular screening and simulation approaches to target I7L protease from monkeypox virus (mpox) from the Traditional Chinese Medicines (TCM) database. Using molecular screening, only four hits TCM27763, TCM33057, TCM34450 and TCM31564 demonstrated better pharmacologica...