In silico study of salicylic acid derivatives as inhibitors of Ebola proteins through molecular docking

The Zaire Ebola virus is a highly virulent RNA virus that causes severe hemorrhagic fever in humans and nonhuman primates, with no effective treatments currently available. This study evaluates the inhibitory potential of six salicylic acid derivatives including aspirin, diflunisal, fendosal, fosfosal, salicylic acid, and salsalate; against three key Ebola virus receptor proteins through in-silico analysis. Molecular docking techniques have employed to model the interactions between these derivatives and the viral proteins VP24, VP35, and VP40. The results revealed that the salicylic acid derivatives demonstrated significantly stronger binding affinities to the VP35 receptor compared to other receptor proteins studied. Among the derivatives screened, those targeting the VP35 protein exhibited superior binding energy, glide energy, glide Emodel, glide Evdw, and glide ligand efficiency, alongside the lowest RMSD values. These findings suggest that salicylic acid derivatives hold promise as potential anti-Ebola therapies and warrant further investigation in clinical trials.