Virtual screening and molecular dynamics simulation to identify potential SARS-CoV-2 3CLpro inhibitors from a natural product compounds library
Based on the crystal structure of the 3C-like protease/Nsp5 (PDB ID 6W63), virtual hits were screened from a natural product compounds database—containing 407270 natural products—by using the high-throughput virtual screening (HTVS) module of Discovery Studio software, and then filtering by “Lipinsk...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2023-12-01
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| Series: | Acta Virologica |
| Subjects: | |
| Online Access: | https://www.frontierspartnerships.org/articles/10.3389/av.2023.12464/full |