Structure-based multi-pocket virtual screening identifies FDA-approved candidate compounds targeting MPXV thymidylate kinase
Hanwen Lu, Xiaodong Li, Zhanxiang Wang · 2026
Read Structure-based multi-pocket virtual screening identifies FDA-approved candidate compounds targeting MPXV thymidylate kinase by Hanwen Lu, Xiaodong Li, Zhanxiang Wang (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13616660.txt.
Description
Hanwen Lu, Xiaodong Li, and Zhanxiang Wang screen, in a 2026 study, approved drugs for a second life against mpox. The monkeypox virus has become a wider health worry, and targeted antivirals are scarce. One viral enzyme, thymidylate kinase, is essential for copying the viral DNA, which makes it a tempting target.
The team screened a library of approved compounds in silico against five pockets on the enzyme's surface. Ranking by repeat hits and docking scores lifted three cancer and heart drugs to the top. Motion simulations then checked which stayed put in the pocket. One cancer drug, capmatinib, held the steadiest pose and the tightest energy state. The viral enzyme is shared across poxviruses but differs from the human twin, which supports the hunt.
Catalog record
| CREATOR | Hanwen Lu, Xiaodong Li, Zhanxiang Wang |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 51 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |