COMPUTATIONAL STUDY OF THE INHIBITION OF BETA-LACTAMASE IN Acenotobacter buamanii

ABSTRACT This study presents an overview of the current β-lactamase inhibitors and explores ongoing research efforts to develop more effective inhibitors using computer-aided drug design (CADD) techniques. β-lactamase enzymes contribute to bacterial resistance against β-lactam antibiotics, posing a significant challenge in clinical treatments. To address this, two β-lactamase derivatives were designed and docked against the protein target with PDB ID: 3ZNT, achieving a minimum binding energy of -36.271 kcal/mol, which indicates strong binding affinity. Molecular dynamics simulations were also conducted to assess the stability and interactions of these derivatives with the target, yielding encouraging results. The findings of this study highlight the potential of CADD in guiding the development of novel β-lactamase inhibitors to combat antibiotic resistance. Keywords: CADD; Molecular Docking; Molecular Dynamics; Binding Energy; Simulation