Prasoon Kumar Thakur1, Jitender Kumar2, Divya Ray3, Farah Anjum4, Md Imtaiyaz Hassan5
1Department of Computer Science, Jamia Millia Islamia, New Delhi, India.
2Department of Biotechnology, Beant College of Engineering and Technology, Gurdaspur, India.
3Department of Biotechnology, Post graduate Government College, Chandigarh, Punjab, India.
4Female College of Applied Medical Sciences, Taif University, Al-Taif, Saudi Arabia.
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.
Keywords: New Delhi metallo-beta-lactamase 1, β-lactam antibiotics, energy minimization, ligand, virtual screening.