COMPUTATIONAL STUDY OF THE INHIBITION OF BETA-LACTAMASE IN Acenotobacter buamanii
Year: 2025
Type: article
Abstract: 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
Author: David E. Arthur1*, Lawan B. Inuwa2, Isah Adamu3 and Adebiyi A. Babafemi4
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6930618104
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