One of the most common places for the development and spread of bacterial resistance are hospitals. These bacteria are present on the inanimate objects and therefore can be a possible cause of cross infections. This cross infection can rise the disease and death rates, which results in increasing costs of healthcare, prolonged hospital stays and requires further expensive medications. Therefore, the current study was aimed at determining the prevalence of these resistant bacteria, their antibiogram pattern, presence of resistant gene(s) and molecular docking studies. In our study the most common bacteria among Gram-positive was Staphylococcus aureus (81%) while in Gram-negative Citro bacter (25%) showed the highest growth followed by Pseudomonas aeruginosa (23%), Provedencia spp (16%), Proteus spp and E.coli (10%), Klebsiella spp (6%), Shigella and Serratia spp (4%) and Salmonella spp (2%). The most potent antibiotic against S. aureus and Citrobacter was Vancomycin (80% sensitive) and Amikacin (63.04%), respectively. The β-lactamase TEM and Metallo- β-lactamase NDM were most common among the Extended-β-lactamase (ESBLs) and Metalo-β-lactamase (MBLs) genes. For β-lactamase TEM, Metallo-β-lactamase and other β-lactamase proteins, numerous classes of inhibitors have been reported in the literature. These proteins revealed to be involved in providing resistance to certain antibiotics, thus, the inhibition of these proteins is vital for achieving the optimum treatment. In the current work, In-silico methods were used for the discovery of novel and potent inhibitors for these proteins. On the basis of ligands attached in the three-dimensional proteins structures, Complex-based pharmacophore models were generated for screening the drug like ZINC database. Before screening, the generated pharmacophore models were validated on a test database of active and non-active compounds. From the result Abstract xxvi | P a g e of virtual-screening, 571 structurally varied compounds from Ethyl Boronic Acid, 866 from L-Captopril and 1020 from Nacubactam were saved. The initial retrieved hits were selected for cleaning via Lipinski’s rule of five to calculate the drug-like properties. The compounds which attained the standards of drug-like properties were additionally evaluated by the docking simulations. Final concluding 30 compounds (10 for each of the selected protein) producing varied structure and the modes of binding in the active pocket of the designated proteins were concluded as new and important inhibitors. Each identified inhibitor has diverse frameworks and possibility of novel and probable inhibitors for β-lactamase TEM, Metallo-β-lactamase and β lactamase.
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