Biocomputational approaches towards deciphering anti-dengue viral properties of synthetic and natural moieties

Abstract

Introduction: Dengue, an arthropod-borne disease caused due to dengue virus belonging to Flaviviridae, is a serious health problem globally. Currently, there is no licensed vaccine for prophylaxis of the infection or an effective drug regimen for treatment. The virus genome codes for three structural and seven non-structural proteins. Envelope protein is required for the attachment and binding of the virus to the host cells, viral replication and hence, it can act as a good antiviral target. Method: We intend to evaluate the antiviral activity of compounds from both natural and synthetic sources by using tools of bioinformatics and computational biology. The favourable sites for drug binding, ligand interaction were analysed by various modules of Schrodinger software (2016-1). Results: Results indicated the amino acids – cysteine 3, arginine 2, threonine 155, tyrosine 132 and asparagine 194 show major interactions such as van der Waals and hydrophobic interaction with the different functional groups of the drug molecules. Conclusion: We observed the natural compounds such as rutin, gallic acid and ellagic acid showed better binding affinity in comparison to the synthetic antiviral drugs such as acyclovir, tenofovir and oseltamivir on different sites of the envelope protein suggesting the plausible anti-dengue viral property.

Keywords

• Acyclovir
• antiviral
• computational
• dengue
• envelope
• molecular docking
• rutin