title: Search of potential inhibitor against New Delhi metallo-beta-lactamase 1 from a series of antibacterial natural compounds.
abstract: BACKGROUND
  New Delhi metallo-β-lactamase-1 (NDM-1)-producing Gram-negative bacteria are today's major worldwide health concern. The enzyme NDM-1 provides bacterial resistance by its hydrolytic activity against the β-lactam ring of antibiotics. Inhibition of NDM-1 may prevent the hydrolysis of β-lactam ring of the antibiotics, and therefore, plays an important role against antibacterial resistance.
  
  
  METHODS
  Here we made an attempt to design suitable inhibitors against NDM-1 from different natural antibacterial compounds using molecular docking approach.
  
  
  RESULTS
  We observed that natural compounds such as Nimbolide and Isomargololone are showing an appreciable IC50 value as well as significant binding energy value for NDM-1. We further observed these compounds showing better affinity to NDM-1 on comparison with 14 β-lactam antibiotics.
  
  
  CONCLUSIONS
  Finally, our study provides a platform for the development of a potent inhibitor of NDM-1, which may be considered as a potential drug candidate against bacterial resistance.
authors: Department of Computer Science, Jamia Millia Islamia, New Delhi, India.
authors: Prasoon Kumar
authors: PK
authors: Thakur
authors: Jitender
authors: J
authors: Kumar
authors: Divya
authors: D
authors: Ray
authors: Farah
authors: F
authors: Anjum
authors: Md Imtaiyaz
authors: MI
authors: Hassan
keywords: New Delhi metallo-beta-lactamase 1; energy minimization; ligand; virtual screening; β-lactam antibiotics
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