Identification of Specificity Determining Positions through Phylogenetic Studies and Molecular Modeling of ICP27 as a Drug Target of Herpes Simplex Virus-1

Abstract

An ever-growing effort to apply computational power to the combined chemical and biological space in order to streamline drug discovery, design, development and optimization can be achieved through computational approaches. Herpes simplex is an infection that is caused by a herpes simplex virus (HSV), and is one of the most common human infections transmissible to a body site. Infection with HSV can result in several diseases ranging from apparent infections and self-limiting cutaneous lesions to fatal encephalitis. In the present study, the computational approach is being applied to identify the potential drug inhibitors and target receptors through computational modeling and drug designing techniques in which the ab initio modeling was performed using I-Tasser and docking was done using Autodock Vina. The docking prediction results have shown the highest binding affinity effect on the herpes viral receptor in case of 4, 5-diacetyloxy-6-(2-amino-6-oxo-3H-purin-9-yl) oxan-3-yl acetate which is an anticancer agent compared to Rimantidine and Didanosine which are used as drugs that fall under FDA-approved drug category during reproductive and latent stage of herpes simplex Virus-1. Here MSA will also have a crucial role to play in identifying the specific features, also known as “specificity determining positions” (SDPs) that modulate a protein’s function using phylogenetic study. Using these multiple in silico techniques would decrease the overall cost of research input in terms of time, money and life.

Keywords: I-Tasser, Auto Dock Vina, MSA, Q-Site Finder, phylogenetic analysis, SDP

Cite this Article

Seekoti Vikas, Panda Pritam Kumar, Patel Priyam. Identification of specificity determining positions through phylogenetic studies and molecular modeling of ICP27 as a drug target of herpes simplex virus-1. Research & Reviews: A Journal of Bioinformatics. 2015; 2(1): 32–43p.