AN IN SILICO APPROACH TO DISCOVER POTENTIAL INHIBITORS AGAINST MULTI_DRUG RESISTANT BACTERIA PRODUCING NEW-DELHI METALLO-Β-LACTAMASE 1 (NDM-1) ENZYME

摘要

New Delhi Metallo-β-lactamase 1 (NDM-1) is a monomeric, plasmid-encoded enzyme that can hydrolyze β-lactam antibiotics over a wide range. Presence of this enzyme renders the host bacteria immune to carbapenems, the so-called last resort drugs, as reported in Klebsiella pneumonia, Escherichia coli and Acenetobacter baumanii. Multi-drug resistance of nosocomial pathogens as above possess a serious threat towards the successful treatment of any patient in a clinical facility; making it a scenario of prime concern in the field of healthcare. Objective of the present study was to establish a potential inhibitor of the NDM-1 enzyme among naturally available antibacterial substances through molecular docking studies. Extensive data mining, Molecular docking and Energy minimization was performed to select the best inhibitor compound amongst the prepared 550 bioactive compound library. Piperine exhibited the lowest binding energy and maximum number of non-covalent interactions with the drug target. The study concludes that Piperine and its derivatives may be effective as an inhibitor of the NDM-1 enzyme and hence, can be regarded as a potential drug candidate for treating MDR bacteria containing NDM-1 enzyme