Salmonella is a widely distributed pathogen causing
infection of intestinal tract,
typhoid, and
paratyphoid fever. Number of drugs was developed against salmonella, but in the last few decades due to the emergence of
drug resistant strains, most of these drugs became dormant. As a result
Salmonellosis emerges as a trivial cause of human mortality worldwide; therefore, there is an urgent need for unexploited
drug targets and drugs to treat
Salmonellosis. As development of new
drug molecules is very time consuming and costly,
drug repurposing is in consideration as a better alternative. With the aim to identify a new
drug molecule against the Salmonella through repurposing approach, we utilized 14 well reported druggable targets known to play a vital role in the life cycle of pathogens. These targets were used to screen DrugBank and got 53 FDA approved drugs against them. To find the interaction between considered target
proteins and screened drugs, molecular docking was performed. Fourteen docked
drug-target complexes with reasonable binding affinities were subjected to Molecular Dynamics Simulation (MDS) at 150 ns, using Amber18. At the end MMPBSA and MMGBSA calculations were performed for all stable complexes and finally, got 3 precise and favourable complexes, i.e. ArcB-
Cefpiramide, MrcB-
Cefoperazone, and PhoQ-
Carindacillin. Rigorous structural and energetic analysis for these complexes validates the potential of
drug molecules to act as therapeutic drugs against Salmonella enterica. With this study we hypothesize that the drugs
Cefpiramide (DB00430),
Cefoperazone (DB01329) and
Carindacillin (DB09319) will be the good repurposed-drugs for the treatment of
Salmonellosis. Communicated by Ramaswamy H. Sarma.