ArticleMolecular diversity2026
Identification of novel VPS4 inhibitors using multi-tiered structure based virtual screening.
Article in Molecular diversity, 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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7 authors.
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Abstract
Vacuolar protein sorting 4 (VPS4) is an AAA-ATPase that mediates ESCRT-III disassembly critical for membrane remodeling events like autophagosome closure and endolysosomal repair. Aberrant expression of VPS4 is associated with cancer progression and poor prognosis, making VPS4 a potential anticancer target. To date, very few VPS4 inhibitors have been reported, therefore the identification and development of VPS4 inhibitors is urgently needed. In this study, we employed a multi-tiered structure based virtual screening strategy, molecular dynamic simulation accompanied by pharmacokinetic analysis and in vitro screening to identify novel inhibitors of VPS4. The identified inhibitor comp-23 effectively inhibited the enzymatic activity of VPS4B with an IC
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