Structure-based virtual screening and molecular dynamics studies to explore potential natural inhibitors against 3C protease of foot-and-mouth disease virus
Sthitaprajna Sahoo, Hak-Kyo Lee, Donghyun Shin · 2024
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Description
Sthitaprajna Sahoo, Hak-Kyo Lee, and Donghyun Shin screen natural compounds for inhibitors of a key foot and mouth disease virus protease, in work published in 2023. The disease is highly contagious in cloven hoofed livestock and has no specific antiviral treatment. The 3C protease is essential for viral replication, which makes it a prime drug target.
Structure based virtual screening tests a library of more than 69,000 natural compounds against the protease. Five candidates bind strongly and pass property and quantum chemistry checks. Long molecular dynamics simulations of all five complexes, each 300 nanoseconds, show overall structural stability by several standard measures. The candidates offer starting points for antiviral development in animal health.
Catalog record
| CREATOR | Sthitaprajna Sahoo, Hak-Kyo Lee, Donghyun Shin |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 45 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |