Abstract

INSILICO PHARMACOPHORE ANALYSIS OF POTENTIAL INHIBITORS TO TREAT THE COMPLICATIONS OF EMERGING INFECTIOUS BOURBON VIRUS

Abhaysinha Satish Patil, Pritam Kumar Panda*, and Dr. Hetalkumar Panchal

Abstract

The computational drug designing is the principal streamline to evaluate the affinity of small molecules toward specific targets that unveils a potential to disparage the consumption of time in industries with the combination of computational, biological and chemical knowledge. In-silico approaches in drug development play a key role to reconnoiter molecular aspects of targeting specific proteins through various tools and softwares, and analyzing the bioactivities and inhibitory effects across mechanisms underlying for treatment of several chronic diseases. An enigmatic suffering that killed a farmer in Kansas, US has led to the discovery of a new virus called the Bourbon Virus as reported by Vox media on February 25th, 2015. Because the virus has been recently discovered and tagged with various life threatening symptoms, it is necessary to gain profound understanding and perform in-silico analyses to treat and possibly cure the virus. The current research deals with the Insilico analysis of drugs reported to treat tick-borne diseases as the virus is suspected to be under this category as cited in research works and case studies carried out earlier where treatment with Doxycycline proved to be ineffective to this virus. Comparative analysis of commercial drugs and phytochemicals were carried out using virtual screening and molecular docking approaches to a specific target of Bourbon virus (Matrix Protein), which was modeled using computational modeling. The selected compounds were subjected for visualization to interpret the receptor-ligand interactions and their molecular properties and bioactivities were reported for comparison. The approach of using phytochemicals as inhibitors may reduce the cost dependent factor and can be widely used as medicinal purposes to treat chronic diseases using CADD.

Keywords: Bourbon Virus, Modeller, Autodock Vina, Doxycycline, I-GemDock, Discovery Studio 4.1, and Pymol.