ArticleScientific reports2026
Discovering novel multi-target compounds against aspartyl viral polymerases via ligand-based pharmacophore and structure-based screening.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
Viral polymerases are key targets for antiviral drug development due to their crucial role in viral replication. This study seeks to discover novel inhibitors using virtual screening of a 200,583-member ZINC-based library, targeting three aspartyl-based viral polymerases: SARS-CoV-2 RdRp, HIV-1 RT, and HCV NS5B. In this line, applying RO5, drug-likeness, and PAINS filters, leading to a pharmacophore model with Ribavirin as the benchmark. Four ligands (Ligands 1-4) with the highest binding affinities were identified via molecular docking and ADME/T studies. These candidates were then subjected to 200 ns molecular dynamics (MD) simulations and binding free-energy calculations to evaluate binding stability. The computational analyses demonstrated that all four ligands stably bound the polymerase active sites and induced some conformational changes. According to MM/PBSA results, Lig-2 and Lig-1 surpass Ribavirin in SARS-CoV-2 RdRp and HIV-1 RT complexes, while Ribavirin showed the strongest binding in HCV NS5B. ADME/T studies supported the pharmacological potential of the ligands, with Lig-2 emerging as a promising lead against all targets, and Lig-1, Lig-3, and Lig-4 showing potential for multi-target antiviral development.
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