Virtual Screening for the identification of potential inhibitors for Vp35 protein of Marburg Virus

Abstract

Marburg virus (MARV) causes Marburg hemorrhagic disease (MHD) or Marburg hemorrhagic fever (MHF) in humans as well as in Non-Human Primates with a high mortality rate. It is a category A, risk group 4, an extremely dangerous pathogen that can also be used as a bioweapon. To date, no licensed medication against MARV infection is available. The
current study attempts to design putative antiviral drugs or vaccine candidates against vp35, a polymerase cofactor protein of Marburg virus, using a computational virtual screening approach. From the zinc database 1600 compounds were selected for docking purpose. Top 20 molecules obtained via virtual screening approach were considered as potential inhibitors against the polymerase cofactor VP35 of MARV, based on Lipinski’s rule of five, binding affinity between -6.1 to -5.6 kcal/mol, a Root Mean Square Deviation (RMSD) value of zero, strong hydrogen bonding with vp35 and proper Absorption, Distribution, Metabolism and Excretion (ADME), hence can inhibit VP35. The features of these drugs can be further analyzed on the basis of in-vivo and in-vitro analysis in order to recommend any of these drugs for trials in humans and NHPs against Marburg hemorrhagic fever.