Journal: BMC Biology

Article Title: Identification of Epinastine as CD96/PVR inhibitor for cancer immunotherapy

doi: 10.1186/s12915-025-02132-y

Figure Lengend Snippet: Virtual screening of small molecules from the FDA-approved drug library. A Crystal structure of CD96 in complex with PVR (PDB Code: 6ARQ), with the binding interface highlighted in blue. B Detailed depiction of amino acids involved in the CD96/PVR interaction, with residues shown in stick representation. C Relationship between molecular weight and S-value for selected small molecules. Red indicates molecules with molecular weights between 250 and 700 and S-values of -5 or less. D-F Results of further screening of small molecules interacting with the CD96/PVR binding interface. G Distribution of S-values for the final 15 selected small molecules

Article Snippet: 1729 small molecules were obtained from FDA-approved drug library (Topscience, Shanghai, China).

Techniques: Drug discovery, Binding Assay, Molecular Weight