HOMOLOGY MODELLING AND ANALYSIS OF PROTEIN DRUG TARGETS FOR ERYSIPELOTHRIX RHUSIOPATHIAE A BACTERIAL PATHOGEN CAUSING SWINE ERYSIPELASAbstract
Aim of this study was to generate 3D models of protein drug targets in Erysipelothrix rhusiopathiae by homology modelling. E. rhusiopathiae causes swine erysipelas disease that has great economic impact on the pork industry. Bioinformatic databases such as Uniprot KB, Drug Bank, PMDB and online tools such as BLASTp, SWISS Model and Ramachandran plot analysis and software such as Autodock4 and Pymol were used to perform this study. Among 4153 proteins reported from Erysipelothrix rhusiopathiae, 396 proteins were identified as potential drug targets. These 396 proteins were employed in homology modelling through the SWISS Model. Total of 131 homology structures with the Ramachandran favorable score above 95% were considered as reliable drug targets and were submitted to PMDB online database. The modelled proteins were subjected to protein-ligand docking analysis with standard antibiotics such as Ribostamycin, Cefalotin, Pefloxacin, Penicillamine, Artenimol, Cycloserine against their respective drug targets. Among these antibiotics Ribostamycin was identified as a potent drug against the Protein Disulphide Isomerase with a significant binding energy of -7.35Kcal/mol with formation of 5 hydrogen bonds. The docking results suggest that the infection of Erysipelothrix rhusiopathiae could be treated with Ribostamycin antibiotic. The homology model of the proteins generated in this study can be exploited in further research using computational drug discovery and design to accelerate the research on disease management and pathogen control of Erysipelothrix rhusiopathiae induced swine erysipelas.
Annapoorna Harikumar, C. Khushi, S. Manaswini, Medha M. Savkar, K. Rakshith Srivatsa, Sanmitha Narayan and Lokesh Ravi *
Department of Botany, St. Joseph’s College (Autonomous), Bengaluru, Karnataka, India.
22 March 2022
28 April 2022
04 May 2022
10.13040/IJPSR.0975-8232.13 (11). 4560-67
01 November 2022