High Binding Affinities of Asparagus Compounds to NDM-1 β Lactamase

NDM-1 β lactamase, of which 68 variants have been identified to date, causes serious problems in the clinic. This β-lactamase is found in pathogens that require urgent action from the World Health Organization and is therefore an important target in the fight against antimicrobial resistance. In this study, NDM-1 β-lactamase was selected as the target and we focused on calculation of the estimated binding energies of the compounds found in the Asparagus officinalis to this target. For this purpose, 2460 compounds found in this plant were downloaded from the Plant Metabolic Network (PMN) database. The prepared ligands were docked to the active site of NDM-1 by molecular docking using Autodock Vina. According to the virtual screening results, a list of the top 20 compounds was prepared. When compared to the NDM-1 docking score of the NDM-1 inhibitor candidate magnolol, it was seen that the binding score of the compounds in the top 20 list were high. It was observed that delphinidin, anthocyanin, isoerythin derivatives and neoxanthin had low docking score to the active site of NDM-1 β-lactamase. In vitro analyzes can be performed to investigate the potential of these compounds as inhibitor candidates against NDM-1 β-lactamase in the future.