Computational Investigation of Novel pUL56 Ligands Using Docking and Molecular Dynamics with Preliminary Cytotoxicity Evaluation: An Early-Stage Study. (PubMed, Molecules) - May 4, 2026 - "Using an integrated in silico and in vitro approach, we identified a novel ligand (NL) as a letermovir analog with enhanced binding affinity and reduced cytotoxicity...Molecular dynamics simulations over 500 ns revealed that the pUL56-NL complex forms a more thermodynamically stable interaction, with a lower calculated free energy of binding (MMGBSA: -40.89 ± 7.40 kcal/mol vs. -32.76 ± 4.96 kcal/mol) and a narrower free energy landscape. These results establish NL as a promising, low-cytotoxicity candidate with enhanced target engagement, warranting further investigation as a potential anti-HCMV therapeutic."
Journal • Cytomegalovirus Infection
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Aleksei V Kolobov; Anna A Shtro; Artem M Klabukov; Ekaterina V Skorb; Ruslan I Baichurin; Samson Olusegun Afolabi; Sergey Shityakov; Viktoria Feoktistova
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