From docking to dynamics: Unveiling the potential non-peptide and non-covalent inhibitors of Mpro from natural products
Through a combination of binding energy calculations and activity predictions, we identified six potential inhibitor molecules exhibiting promising activity against M<sup>pro</sup>. These compounds demonstrated favorable binding interactions and stability profiles, making them attractive candidates for further experimental validation and drug development efforts targeting M<sup>pro</sup>.
Authors
- Xi Su (ORCID: https://orcid.org/0000-0001-7469-666X)
- Lifeng Xu (ORCID: https://orcid.org/0000-0002-9617-160X)
- Shulin Zhao (ORCID: https://orcid.org/0000-0002-2560-042X)
- Xin Zhang (ORCID: https://orcid.org/0000-0002-8868-8350)
Institutions
- Wenzhou Medical University (CN)
- Quzhou City People's Hospital (CN)
- Foshan Maternity and Child Health Care Hospital (CN)
- Quzhou University (CN)
Publication Details
- Journal
- Computers in Biology and Medicine
- Published
- 2024-08-30
- DOI
- https://doi.org/10.1016/j.compbiomed.2024.108963
- Citations
- 2
- Primary Topic
- Natural product bioactivities and synthesis
- Type
- article
- Field-Weighted Citation Impact
- 0.47