Computational Molecular Docking and Molecular Dynamics Simulations of Potential Inhibitors from Cistus incanus (Cistaceae) Against Ebola Virus

Background/Objectives: Until now, there have been no suitable medicines to treat infections caused by the Ebola virus. Cistus incanus, a traditional medicinal plant, contains several phytocompounds exhibiting antioxidant and anti-inflammatory properties. Methods: In this research, the molecular level interactions of the phytocompounds of Cistus incanus were investigated for their antiviral potential against the active site of VP40 protein of Ebola virus using in silico molecular docking. Further, the potential compounds were assessed for their stability in the protein using molecular dynamics (MD) simulations. Results: Methyl gallate, catechin, and quercetin showed excellent docking scores of −9.8, −8.8, and −7.7 kcal/mol, respectively, and favorable interactions with the target protein. These complexes showed good stability over the 100 ns MD simulation time. In addition, the phytocompounds displayed favorable pharmacokinetics and drug-like properties. Conclusions: Our study offers the antiviral potential of phytocompounds (methyl gallate, catechin, and quercetin) of Cistus incanus, suggesting their suitability as lead candidates for the treatment of Ebola viral infection.