Scholarlink

<p>The current study investigated a detailed account of phytocompounds within <i>Coccinia grandis</i> using GC-MS coupled with high-performance liquid chromatography. An <i>in-silico</i> approach was employed to gain insight into the inhibitory mechanism of Lupeol on <i>Klebsiella pneumoniae.</i> 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 <i>C. grandis</i> leaves (CGL) and Lupeol against carbapenem-resistant <i>K. pneumoniae</i>. 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&#xa0;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&#xa0;mg/ml for Lupeol, 14.33 ± 0.58&#xa0;mm and 0.03 ± 0.01&#xa0;mg/ml for CGL. The ZOI of 12.67 ± 0.58&#xa0;mm for IPM and 12.33 ± 0.58&#xa0;mm for MRP was observed whereas 0.13 ± 0.06&#xa0;mg/ml and 0.17 ± 0.06&#xa0;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 <i>K</i>. <i>pneumoniae</i>.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Biological assessment of Coccinia grandis leaf and Lupeol against β-lactam resistant Klebsiella pneumoniae through integrated in-silico and in-vitro studies

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年2月27日

查看全文
  • Smarita Lenka,
  • Showkat Ahmad Mir,
  • Rajesh Kumar Meher,
  • Bhabani Shankar Das,
  • Santosh Kumar Swain,
  • Binata Nayak,
  • Subrat Kumar Tripathy,
  • Debasmita Dubey

摘要

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.