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Title: Structure-based design of non-beta-lactam inhibitors for AMPC beta-lactamases
Keywords: AmpC β-lactamases, inhibitor, structure-based design, water mimitic
Issue Date: 29-Jun-2007
Source: CHONG MIEN HAN (2007-06-29). Structure-based design of non-beta-lactam inhibitors for AMPC beta-lactamases. ScholarBank@NUS Repository.
Abstract: I?-lactams are the most widely used antibiotics. Despite the effectiveness of antibiotics in combating bacterial infections, resistance to antibiotics has become a critical issue. Destruction of I?-lactams by I?-lactamases is the most common resistance mechanisms. I?-lactamase inhibitors are used to combat I?-lactamase enzyme. However, since these inhibitors are I?-lactams themselves, they inevitably lead to up-regulation of the expression of I?-lactamase. In this work, we intend to develop novel non-I?-lactam-based AmpC I?-lactamase inhibitors using structure-based design approach. We noted that water molecules are important at the enzyme active site, and therefore incorporated water mimitic concept into our designed inhibitors. We had prepared several potential inhibitors, and then carry out the docking calculation. The docking calculations show that our designed compounds have better binding affinity, compared with reference inhibitor. In addition, the results suggested that some of these analogues also able to displace the conserved water molecule in the enzymea??s active site.
Appears in Collections:Master's Theses (Open)

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