Jeffy, JeffyDodda, Vasudeva ReddySham, YukMuthyala, Ramaiah2021-12-132021-12-132021https://hdl.handle.net/11299/225572Faculty advisors: Dr. Yuk Sham and Dr. Ramaiah MuthyalaMetallo-β-lactamase (MBL) is a zinc-dependent enzyme that inactivates a wide range of β-lactam antibiotics. Currently, there is no FDA-approved inhibitor for overcoming MBL causing drug resistance. The Sham Lab has recently discovered analogs of 8-hydroxyquinoline (8HQ) as a low-cytotoxic, nanomolar MBL inhibitor against NDM-1 and VIM-2. The goal of the project is to apply the quantum mechanics/molecular mechanics (QM/MM) method to explore the effect of aromatic substitutions and electronic polarization on binding affinity. Additionally, in-silico combinatorial library design will afford a high throughput discovery platform to identify and optimize novel 8HQ for overcoming the antibiotic drug resistance effect of MBLenDepartment of ChemistryDepartment of Integrative Biology and PhysiologyDepartment of Experimental and Clinical PharmacologySham LabMuthyala LabPresentation