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A computational approach was exploited towards new molecule designing to target the inhibition of resistant genes  mecA  and  bla CTX-Min MRSA and ESBL strains cultured from diabetic foot infected patients. The bioinformatic analysis involves the prediction of protein structures for  mecA  and  bla CTX-Memploying the Prime module of Schrodinger. The interactions were examined with the control antibiotics using the modelled protein structures, which revealed that Cefixime and Amikacin showed the highest binding affinity with  mecA  and  bla CTX-M, respectively. According to the predictions of pharmacophores, the ADHRN hypothesis for  mecA  protein and the ADHR hypothesis for  bla CTX-Mprotein were obtained. Subsequently, the antibiotic compound library from Selleckchem was retrieved, and molecular interactions studies were carried out to explore the interaction profiling of  mecA  with Tobramycin and  bla CTX-Mwith Acyclovir. Further, the stability of protein-ligand interactions was validated through molecular dynamics simulations. Overall, this study suggests that the predicted pharmacophore model provides in-depth knowledge for repurposing an antibiotic drug with effective inhibition to enhance its therapeutic activity in the currently used ones. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Inhibition of  mecA  and  bla CTX-M                   from MRSA and ESBL strains of diabetic foot infection by screening antibiotics compound library: an  in silico  analysis