| dc.description.abstract | Genome sequencing projects have resulted in an explosion of huge amount of gene products in which many are of hypothetical protein with unknown function [1]. In addition, methicillin resistant Staphylococcus aureus (MRSA) has emerged as a dreadful pathogen causing broad range of infections. Therefore this study’s object is to identify MRSA novel targets from hypothetical proteins.
In this study, many bioinformatics tools were used to build protein structures and validate HPs from previous investigation of horizontal transfer elements. To validate a potential target, protein–ligand docking studies have been proven as one of the appropriate tools. Hence, I docked drugs molecules which are related to MRSA with HPs as well. A precise annotation of HPs from MRSA may lead to the identification of new functions, and novel pharmacological targets for drug design, discovery and screen to cure the MRSA.
In the first step, homology modelling was done to build protein structures from given sequences. After that, protein quality is evaluated by Swiss-Model and Ramachandran plot, only HP35 and HP41 pass these tests. Next, molecular docking was done to clarify connection between compounds and targeted protein. High binding energies of the receptors to ligands were calculated into absolute value and binding modes of ligand-protein complexes was also illustrated by hydrogen bond donors (red vector), hydrogen bond acceptors (green vector), and hydrophobic interaction (yellow sphere). HP41 was selected as the Methicillin Resistant Staphylococcus Aureus novel target.
Keywords:
Hypothetical protein
MRSA
Bioinformatics
Docking | en_US |
