In-silico identification of novel natural drug leads against the Ebola virus VP40 protein: A promising approach for developing new antiviral therapeutics

Ebola, one of the deadliest known infectious diseases, was the root of epidemics in Western Africa from 2013 to 2016. Like other deadly viruses in the family Filoviridae with a high fatality rate, this virus also causes hemorrhagic fever. As a result, the Ebola virus (EBOV) represents a threat to global health. Since there are currently no effective treatments for EBOV infections, this study aims to identify potential natural drug candidates that may block the EBOV VP40 to prevent Ebola infections. The compounds were analyzed using ADMET, molecular docking, post-docking MM-GBSA, and molecular dynamics (MD) simulations. ADMET analysis identified 187 out of 452 compounds. According to molecular docking, the best three compounds were chosen from 187 compounds for further study…