Screening of Acorus calamus Phytocompounds against Zika Virus (NS5B) using Molecular Docking Studies
Senthilkumar Kolandaival2, Ramana Ramasamy1, Rameshkumar
Praveenkumar1, Rameshkumar Saravanan1, Ravikumar Saravanan1,
1.Department of Pharmacognosy, Arunai
College of Pharmacy, Tiruvannamalai, Tamil Nadu, India.
2. Department of
Pharmaceutics, Arunai College of Pharmacy, Tiruvannamalai, Tamil Nadu, India.
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.
calamus, Zika virus, Molecular Docking, Maestro and