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A Platform of Anti-biofilm Assays Suited to the Exploration of Natural Compound Libraries
Published on: December 27, 2016
Integrated In silico and In vitro Screening of Phytoconstituents as Potential Inhibitors of New Delhi
Ajay Kumar1, Sapna Redhu1, Ajmer Singh Grewal2
1Department of Biotechnology, Chaudhary Devi Lal University, Sirsa, Haryana, India.
Introduction/Objective:
The emergence of New Delhi metallo-β-lactamase-1 (NDM- 1) in Escherichia coli has become a significant public health threat due to its ability to hydrolyze a broad range of β-lactam antibiotics, including carbapenems. This study aimed to identify natural inhibitors of NDM-1 using a combined in silico and in vitro approach, with a focus on phytoconstituents from medicinal plants.
Methods:
Five medicinal plants were screened for antibacterial activity against an NDM-1- producing E. coli strain. Extracts of Curcuma longa L. prepared with acetone, ethanol, and water were evaluated using an agar well diffusion assay. A phytochemical database of C. longa was compiled, and 144 compounds were assessed for drug-likeness using SwissADME. Compounds meeting selection criteria were subjected to molecular docking against the NDM-1 protein. The top hit was further evaluated for antibacterial and synergistic activity with amoxicillin. Minimum Inhibitory Concentration (MIC) was determined, and in silico toxicity and pharmacokinetic profiles were predicted.
Results:
C. longa acetone extract exhibited the highest antibacterial activity, with inhibition zones ranging from 8 to 16 mm. Ninety-six compounds passed drug-likeness filters; bisdesmethoxycurcumin showed the best binding energy (-6.5 kcal/mol) with NDM-1. In vitro, it demonstrated synergistic activity with amoxicillin, increasing inhibition zones from 10.33 mm to 19.67 mm. MIC was found to be 25-30 μg/ml. Toxicity predictions suggested acceptable safety and pharmacokinetic parameters.
Discussion:
The study highlights the potential of bis-desmethoxycurcumin as an adjuvant to conventional antibiotics to overcome NDM-1-mediated resistance.
Conclusion:
Bis-desmethoxycurcumin from C. longa exhibits promising inhibitory activity against NDM-1-producing E. coli, supporting its potential use in adjuvant therapy to combat antibiotic resistance.
