 This study aimed to identify potential new antimalianogenesis agents for treating hyperpigmentation disorders. The authors used computer simulations to evaluate the binding affinity of four proteins with 94 ligands, then selected the top 13 ligands for further analysis. They also conducted multiple ligand simultaneous docking to determine which ligands would be best suited for further testing. Finally, they evaluated the pharmacokinetics of eight compounds and found that Novobiosyn sodium was the most suitable candidate for further investigation.