ArticleScientific reports2026
Biological assessment of Coccinia grandis leaf and Lupeol against β-lactam resistant Klebsiella pneumoniae through integrated in-silico and in-vitro studies.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The current study investigated a detailed account of phytocompounds within Coccinia grandis using GC-MS coupled with high-performance liquid chromatography. An in-silico approach was employed to gain insight into the inhibitory mechanism of Lupeol on Klebsiella pneumoniae. The molecular dynamics simulations were conducted over 100 ns to investigate the stability of metallo-β-lactamase with Lupeol, Imipenem (IPM), and Meropenem (MRP). We meticulously explored the antimicrobial activities of the crude extract of C. grandis leaves (CGL) and Lupeol against carbapenem-resistant K. pneumoniae. Additionally, cellular disruption activity was verified using a scanning electron microscope to better understand the antimicrobial activity of Lupeol. The computed free binding energy evaluated for Lupeol was - 92.380 ± 2.261 kJ/mol. This substantial negative value suggested the robust inhibitory potential of Lupeol, indicating a strong and stable interaction between Lupeol and target protein gold-bound NDM-1. Furthermore, the in-vitro antimicrobial activity of CGL and Lupeol were compared with standard antibiotics; MRP and IPM through the disc diffusion method. The zone of inhibition, and minimum inhibitory concentration, were found to be 23 ± 0.57 and 0.02 ± 0.01 mg/ml for Lupeol, 14.33 ± 0.58 mm and 0.03 ± 0.01 mg/ml for CGL. The ZOI of 12.67 ± 0.58 mm for IPM and 12.33 ± 0.58 mm for MRP was observed whereas 0.13 ± 0.06 mg/ml and 0.17 ± 0.06 mg/ml of MIC was determined for IPM and MRP respectively. Furthermore, the mechanism of action of Lupeol demonstrated significant activity in cell wall disruption assay and NDM-1 enzyme inhibition assay. Moreover, Lupeol also showed apoptotic activity against various cancer cell lines and no cytotoxic effect against healthy cell line. This study suggested Lupeol as an alternative natural therapeutic compound as an inhibitor of β-lactam resistant K. pneumoniae.
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