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A typical case is the development of glycogen synthase kinase-3 (GSK-3)/inhibitor of nuclear factor-B kinase- (IKK-) dual-target inhibitors, where the research team combined molecular docking with 200 ns MD simulation, not only verifying the binding stability of lead compounds but also discovering their unique hydrogen bond networks formed with the adenosine 5-triphosphate (ATP) binding pockets of both targets, ultimately achieving half maximal inhibitory concentration (IC 50 ) values of 12 nm and 8 nm for GSK-3 and IKK-, respectively (Roy Acharyya et al., 2022)
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10.1016/j.dsx.2020.03.002 141
