Use Case - Dr. Zhongping Yao (ABCT)

Mechanistic Study on Inhibition of Ebselen, AMA and Captopril towards New Delhi Metallo-β-lactamase (NDM-1) by Mass Spectrometry – Dr. Zhongping Yao (ABCT)

Description:

Great efforts have been made to develop NDM-1 inhibitors, and ebselen, aspergillomarasmine A (AMA) and captopril are three compounds that showed significant inhibition activities. However, the inhibition mechanisms of these compounds are still not very clear. In this project, we aim to perform deep investigations on the interactions of NDM-1 with the three inhibitors. Mass spectrometry, an important technique that is complimentary to X-ray crystallography for studying protein-drug interactions, integrated with computer simulation will be applied to investigate various aspects, e.g., protein conformations and dynamics as well as binding stoichiometry and kinetics, of the inhibition mechanisms. The mechanistic insights obtained in this study would be highly beneficial to the implementation and further development of the three NDM-1 inhibitors.