European Journal of Biomedical and Pharmaceutical Sciences

MOLECULAR DOCKING STUDIES OF PHYTOCOMPOUNDS FOR THE INHIBITION OF HERPES SIMPLEX VIRUS

Syed Abuthakir M.*, M. S. Ayisha Ilanagai and H. A. Mohammed Rafeeq

ABSTRACT

Medicinal plants are very beneficial to human being especially for solving much kind of diseases. It has very potential secondary metabolites and it may act as accelerators as well as inhibitors. These bioactive compounds have antiviral, anti-inflammatory, anticancer, antioxidant and other activities. Viruses are causing many diseases in human being sometimes it leads to death. Currently more drugs are trying to cure viral diseases with some side effects. Hence need to investigate the efficient bioactive compounds for solving the viral disease in human. The present study was aimed to investigate the phytocompounds with antiviral activity against Herpes Simplex Virus (HSV) by using molecular docking studies. The phytocompunds from various medicinal plants were docked with protein Thymidine kinase which one is used for phosphorylating the compounds and inhibiting the DNA replication by binding with the DNA polymerase. The 3D structure of protein molecules were retrieved from the Protein Data Bank (PDB). The phytocompunds and drug molecules were retrieved from Pubchem and Drug Bank respectively. The format of phytocompounds converted from. sdf to. pdb by Open Babel. The active site of protein molecule was found by the server Catalytic Site Atlas. Finally the compounds and drug molecule were docked with protein by grid formation in AutoDock 4. Comparatively, the phytocompounds Aloe-Emodin and Petreocaryanin B have more efficient antiviral activity than synthetic drug Valacyclovir based on parameters like low binding energy, more number of interactions with active site residues. We can protect and inhibit the viral activity when we use the medicinal palnts Aloe-vera and nuts which one have the bioactive compounds Aloe-Emodin and Pterocaryanin B respectively in our dietary supplements.

Keywords: HSV, Autodock, Molecular Docking, Aloe-Emodin, Pterocaryanin B, Medicinal Plants.