In Silico Evaluation of Bioactive Compounds from Cucumis anguria L. as Potential Inhibitors of Antibiotic-Resistant New Delhi Metallo-β-Lactamase (NDM-1)
Abstract
High Resolution Image Download MS PowerPoint Slide Traveler’s diarrhea (TD), manifested by loose stools, is a critical health issue affecting the digestive system. It poses a significant health risk with documented mortality and morbidity. Escherichia coli and Klebsiella are primary causative organisms. The emergence of New Delhi metallo-β-lactamases (NDM-1), initially reported in E. coli and Klebsiella pneumoniae, has driven the rapid dissemination of antibiotic-resistant strains. The bla NDM-1 gene encodes NDM-1, an enzyme that confers resistance to β-lactam antibiotics. Traditionally, Cucumis anguria L., which is native to Africa and is widely distributed in East and Southern Africa, has been used to alleviate various stomach disorders. The NDM-1 metallo-β-lactamase protein is involved in the production of β-lactams. In this study, we have conducted in silico screening of natural bioactive compounds, including ethylenediaminetetraacetic acid (EDTA), to identify potential inhibitors of metallo-β-lactamase protein. Molecular docking is performed to evaluate the binding interactions between the compounds and NDM-1. Subsequently, the ADME/Tox properties of the lead compounds and EDTA are predicted. The phytocompounds homogentisic acid, caffeic acid, and protocatechuic acid have Glide g-scores of −8.818, −8.663, and −8.121 kcal/mol, respectively. They form hydrogen bonds with GLN 123 and ASN 220, along with metal coordination involving Zn 2+ ions. Molecular dynamics (MD)…
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