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This study presents a screening strategy integrating ligand\u2010based virtual screening (LBVS) and density functional theory (DFT) calculations to explore new molecular combinations with co\u2010assembly capabilities. The accuracy of this screening was validated by synthesizing various co\u2010assembled nanodrugs under mild conditions. Vinpocetine (Vin) and lenvatinib (Len) are representative co\u2010assembly combinations that can directly co\u2010assemble into nanoparticles (NPs) through hydrogen bonding, van der Waals forces, and \u03c0\u2010\u03c0 interactions. These NPs were further functionalized with polyethylene glycol (PEG), resulting in PEG\u2010L\/V NPs that exhibited enhanced stability and biocompatibility. In addition, PEG\u2010L\/V NPs can respond to acidic conditions and release Vin and Len, working synergistically to induce cell cycle arrest and apoptosis in tumor cells in vitro while also inhibiting xenograft tumor growth in vivo. RNA sequencing (RNA\u2010seq) analysis revealed that the co\u2010assembled nanodrugs exhibited mechanisms that are distinct from those of single drugs. This study demonstrates the feasibility of utilizing a computational approach combining LBVS and DFT to identify small molecules with co\u2010assembly capabilities, leading to innovative anticancer strategies.<\/jats:p>","DOI":"10.1002\/adma.202414154","type":"journal-article","created":{"date-parts":[[2025,3,11]],"date-time":"2025-03-11T12:04:48Z","timestamp":1741694688000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["An Integrated Virtual Screening Platform to Identify Potent Co\u2010Assembled Nanodrugs for Cancer Treatment"],"prefix":"10.1002","volume":"37","author":[{"given":"Bo","family":"Fang","sequence":"first","affiliation":[{"name":"Department of Hepatobiliary and Pancreatic Surgery The Second Affiliated Hospital School of Medicine Zhejiang University  Hangzhou 310003 China"},{"name":"Stoddart Institute of Molecular Science Department of Chemistry Zhejiang University  Hangzhou 310058 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