Comprehensive Analysis of Homologous Proteins for Specific Drug Design

Abstract

A drug is a chemical substance used in the diagnosis, treatment or prevention of disease or as a component of a medication, should be specific and freedom from side affect. Many issues should be addressed while designing a new drug or improving existing compound. The increase in the interdisciplinary nature of science gives bioinformatics, systems and computational biology, which helps in reducing research and development costs, minimize drug failures by predicting drug efficacy and toxicity. One of the most important pathogenic bacterium is Aeromonas species which causes tissue damage, acute gastroenteritis and neonatal septicemia. Bacterial proteins are the ultimate target to inhibit their growth and these are the executors of cellular function. In related to this we selected four such different proteins Flavohemo protein, Guanylate kinase, Topoisomerase and Oligopeptidase found to be present in both humans and Aeromonas to study the effects of antibiotics through in silico approaches. An attempt has been made to classify the inhibitors as host protein inhibitors or guest protein inhibitors. Finally we conclude that the molecule AgkI5 (2-morpholin-4-yl-thianthren-1-ylpyron-4-one) shown good inhibition with minimum binding energy -9.30, docking energy -10.03, inhibition constant 1.53e-007 and RMS 0.0 against Aeromonas Guanylate kinase [Aeromonas: Modelled] when compared to human Guanylate kinase [PDB ID: 1KJD]. So AgkI5 was predicted as a good antibiotic against Aeromonas Species.