MM-GBSA and QM/MM simulation-based in silico approaches for the inhibition of Acinetobacter baumannii class D OXA-24 β-lactamase using antimicrobial peptides melittin and RP-1

MM-GBSA and QM/MM simulation-based in silico approaches for the inhibition of Acinetobacter baumannii class D OXA-24 β-lactamase using antimicrobial peptides melittin and RP-1

The antimicrobial peptides (AMPs) have been regarded as the next generation antibiotics. This study aimed to explore the AMP inhibitors of β-lactamase enzyme employing computational biology methods. Protein-peptide docking of Acinetobacter baumannii OXA-24 class D β-lactamase with AMPs (melittin and...

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Bibliographic Details
Main Authors: Manisha Mandal, Shyamapada Mandal
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Chemical Physics Impact
Subjects:
Antimicrobial peptides
OXA-24 β-lactamase
Protein-peptide docking
Molecular dynamic simulation
QM/MM simulation
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423002402

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http://www.sciencedirect.com/science/article/pii/S2667022423002402

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