Screening of Acorus calamus Phytocompounds against Zika Virus (NS5B) using Molecular Docking Studies

ABSTRACT

In 1947, the Zika virus, a mosquito-borne flavivirus, was identified in Uganda. This virus was later placed in the monkey and spread worldwide to the human population. But still, particular medicine and treatment are not available. Common antiviral synthetic drugs, such as sofosbuvir, boceprevir, etc., produce more side effects. To overcome this problem, we move on to alternative medications. In this study, the medicinal plant Acorus calamus had antiviral activity. It belongs to the family of Acoraceae. In ancient times Acorus calamus was widely used in traditional therapeutic systems. The rapidly developing field of Molecular Docking study approach predicts the plant Acorus calamus phytoconstituents against the Zika virus. In this study, we determine the novel potential active principle to inhibit the Zika virus's extension using molecular modelling using the Schrodinger Maestro 12.7 version. Qikprop tool also performs ADME screening. We have taken 60 phytochemicals from the Acorus calamus plant. The top-hit phytoconstituent of Galangin shows a high docking score compared to other phytoconstituents. The drug-likeness property of the Galangin obeyed in all parameters. The docking score of Galangin (-7.391kcal/mol) is higher than the reference drug sofosbuvir (-5.5 kcal/mol). The results reveal that Galangin could benefit as the lead drug candidate for inhibitors for the Zika virus.

Keywords: Acours calamus, Zika virus, Molecular Docking, Maestro and NS5BPolymerase.