In-silico docking analysis of phytochemicals from mimosa pudica l. Leaves as an antiviral agent against herpes simplex virus type I

Abstract

The Herpes Simplex Virus (HSV) infects nearly 85 percent of the world population. Herpes simplex virus infections have been identified in the medical literature for decades, but the drugs currently available for therapy are mostly ineffective, and poor oral bioavailability plays an important role in treatment inefficiency. The specifics of Herpes virus type 1 inhibition are still not fully comprehended. Herpes Simplex Virus (HSV -1) mainly infects the oral and genital mucosa in humans. The purpose of this study is to evaluate the antiviral activity of bioactive compounds present in Mimosa pudica leaves by using computational studies. The structure of bioactive Compounds present in Mimosa pudica leaves has been retrieved from the available repositories (PubChem). The 3D target protein structure selected for the analysis was the Thymidine Kinase (TK) of ID 4OQL retrieved from PDB. The docking study was carried out using Autodock Vina and the interactions were observed using Discovery Studio 3.5 Visualizer.The compound Oreientin and Isovitexin had considerable docking among the compounds tested. The Oreientin displays the best docking score (-7.9 KCal/mol) with 3 hydrogen bond numbers having interactions with the residues SER 254, ARG320, LYS 317 with bond length 2.76,2.66,3.01Å, likewise, Isovitexin shows a docking score of (-7.7 KCal /mol) with 3 hydrogen bonds interacting with residues THR 360, GLY 253, TRP 255 with a bond length of 1.86, 2.81,2.17 Å, respectively. From ancient times, plants are highly important for human health concerns. Recent developments in scientific technology contribute to the discovery of concepts that underlie the ability to cure different diseases. Future aspects of the analysis are the success of high-throughput virtual screening of several plant compounds and the production of a significant pharmacophore lead or an effective drug.