Search of potential inhibitor against New Delhi metallo-beta-lactamase 1 from a series of antibacterial natural compounds

• Published in: Journal of natural science, biology and medicine Vol. 4; no. 1; pp. 51 - 56
• Main Authors: Thakur, Prasoon, Kumar, Jitender, Ray, Divya, Anjum, Farah, Hassan, Md
• Format: Journal Article
• Language: English
• Published: India Medknow Publications Pvt Ltd 01.01.2013; Medknow Publications and Media Pvt. Ltd; Medknow Publications & Media Pvt. Ltd; Medknow Publications & Media Pvt Ltd
• Subjects: Antibacterial agents; Antibiotics; Bacteria; Beta lactamases; Cluster analysis; Crystal structure; Drug resistance; Hydrolysis; Ligands; Original; Proteins; Software; β-lactam antibiotics; virtual screening; ligand; New Delhi metallo-beta-lactamase 1; energy minimization
• ISSN: 0976-9668; 2229-7707
• DOI: 10.4103/0976-9668.107260

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. Materials and 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. Conclusion: 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.