In silico studies of viral protein inhibitors of Marburg virus using phytochemicals from Andrographis paniculata

Abstract

The Marburg virus is a causative agent of Marburg hemorrhagic fever, which was discovered in Marburg, Germany, in 1967. It is a highly contagious and fatal disease transmitted by body fluids. The reservoir host is African fruit bats. Currently, there is no vaccine available to control this disease. Medicinal plants possess many phytochemicals of great therapeutic value. Many have antiviral properties and have been identified as promising drug molecules against various viral diseases proven with an in silico approach. The current research uses the in silico approach to identify the phyto-derived drugs from Andrographis paniculata to treat the Marburg virus. Twenty-four bioactive molecules from the A. paniculata plant were investigated against the targets VP35 and VP40 of Marburg viral proteins using the AutoDock Vina 1.1.2 tool. Out of 24 compounds, Andrographidine C, Andrographidine A, Andrographolactone, and 7-O-methylwogonin showed best docking scores for the target VP40 dimer while Bisandrographolide A, Luteolin Andrographolide, and Andrographiside showed best docking scores with VP35 protein. To determine the druglikeness, pharmacokinetic and pharmacodynamic properties and toxicity for each target's highest docking score compound was assessed using the Swiss absorption, distribution, metabolism, and excretion (ADME) and pkCSM tool. Andrographidine C and Andrographolide performed well in all the parameters of ADME and toxicity. These compounds are recommended as effective inhibitors of VP35 and VP40 of Marburg virus and potential antiviral drugs to treat the hemorrhagic disease. Furthermore, in vitro and in vivo studies can be used to examine the effectiveness and mode of action against the proteins of the Marburg virus.