In Silico Evaluation of Compounds from Antiviral Plants using Molecular Docking Analysis Targeting HSV-1 Viral Infection

Author(s): M Sharanya*, J Suganya, V Poornima and Mahendran Radha

Abstract: Aim: Viral infections pose a difficult milieu in the present era. Herpes Simplex Virus (HSV) infects mostly the oral and genital mucosa caused by the respective HSV type 1 (HSV-1) and HSV type 2 (HSV-2). The present study aims at evaluating plants reported with antiviral activity using computational studies. Methods: The compounds from the medicinal plants Hypericum mysorense, Cryptostegia grandiflora and Tagetes minuta were retrieved from the available databases (PubChem). The 3D structure of target protein selected for the study was thymidine kinase (TK) retrieved from PDB of ID 4OQL. The docking study was carried out using Argus lab and the interactions were observed using PyMol viewer. Results: The compound 1,2,4-cyclopentanetrione alone had significant docking score (-6.57 Kcal/mol) among the plant compounds studied with 2 number of hydrogen bonds. The interactions were observed with the residues GLU18 and GLN158 of bond length 3.29 and 2.79Å, respectively. Conclusion: Plants are highly efficient in human health concerns from ancient age. Recent advancement in scientific technologies lead to the identification of principles behind the capability of curing several diseases. Future aspects of the study is to perform high-throughput virtual screening of several plant compounds and to be explored in developing a significant pharmacophore lead or an efficient drug.

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