Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Abstract

Marburg virus (MBV) is a highly lethal filovirus responsible for hemorrhagic fever with case fatality rates of up to 88%. MBV was first recognized in 1967 during simultaneous outbreaks in Marburg and Frankfurt, Germany, and Belgrade, then part of Yugoslavia (now Serbia), following exposure to infected African green monkeys imported from Uganda. Currently, no approved treatment exists for MBV infection. The viral protein (VP35) plays a critical role in viral replication, transcription, and nucleocapsid assembly, making it a promising antiviral target. Consequently, obstructing the function of VP35 offers a potential strategy for combating MBV. Herein, the African Natural Products (ANP) database, which encompasses over 6,500 compounds, was subjected to virtual screening against VP35 employing docking computations. For inhibitors exhibiting a docking score