Molecular docking of potential Indian medicinal plant compounds against dengue viral proteins

Abstract

Dengue fever is one of the major health issue caused by Dengue virus. The present work focuses on virtual screening of compounds from the selected medicinal plants, Azadirachta indica, Andrographis paniculata, Tinospora cordifolia and Carica papaya for their anti-viral activity against dengue virus. The envelop protein and methyl transferase enzyme of dengue virus has been selected for the study. Computer aided docking of plant compounds with selected viral proteins known for its pathogenicity in humans were performed using Auto Dock software after checking their drug likeness property assessed on the basis of Lipinski’s rule of five. Most of the selected compounds docked well with the viral protein in terms of their binding energy and ligand efficiency with effective drug likeness property as compared to the reference synthetic drug. Nimbocinol and Meliacinanhydride of Azadirachta indica were found to be the top most compounds against selected dengue viral protein displaying highest binding affinity. Andrographolide of A. paniculata and Tinosporide and Berberine of T. cordifolia also showed promising results against viral proteins. Since these naturally derived compounds have several advantages over synthetic drugs, these compounds can be used as an anti-viral drug for the treatment of dengue fever after checking their efficacy and safety by in-vitro and in-vivo experiments.