In silico study of the admet properties of potential inhibitors of new Delhi methalo-ß-lactamase-1 (NDM-1)

Abstract

Both NDM-1 enzyme and its variants show multi-resistance to different antibiotics for the treatment of infectious diseases. The present work shows an in-silico study of some ADMET properties of potential inhibitors of New Delhi Metallo-β-lactamase-1 enzyme. The study started from a total of 56 compounds reported in the literature and the reference drugs meropenem and imipinem, which were drawn with the MedChemDesigner 5.5 program and from which the SMILES were obtained. Taking into account some values obtained with the online platform ADMETlab 2.0, of absorption, distribution, metabolism, excretion and toxicity, a filtering was performed, from which 22 compounds were generated, finding that the molecules with the best oral bioavailability and toxicity profile were M3, M4, M10.2, M17, M18, M23, M29 and M37.