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Virtual Screening and Molecular Dynamics Simulation Targeting the ATP Domain of African Swine Fever Virus Type II DNA Topoisomerase

African Swine Fever Virus (ASFV) Topo II ATPase domain, resistant to conventional inhibitors (e.g., ICRF-187) due to M18/W19 steric clashes, was targeted via hierarchical virtual screening (Schrödinger) of the Chembridge library combined with MM/GBSA calculations. Five ligands (10012949, 40242484, 4...

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Principais autores: Rui Zhao, Lezi Hou, Weldu Tesfagaber, Linfei Song, Zhenjiang Zhang, Fang Li, Zhigao Bu, Dongming Zhao
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2025-05-01
Serier:Viruses
Fag:
ASFV
type II DNA topoisomerase
ATPase domain
small molecule inhibitors
virtual screening
Online adgang:https://www.mdpi.com/1999-4915/17/5/681
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