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Targeted Based Drug Designing of Pimarane Diterpenes as Potential Inhibitors of New Delhi-Beta-Lactamase

Targeted Based Drug Designing of Pimarane Diterpenes as Potential Inhibitors of New Delhi-Beta-Lactamase

 

Syed Aun Muhammad1, Muhammad Soaib Said2, Shams Ur Rehman2, Muhammad Dawood2, Muneer Ahmed Qazi3 and Nighat Fatima2,*

 1Institute of Molecular Biology and Biotechnology, Bahauddin Zakariya University, Multan

2Department of Pharmacy, Comsats University Islamabad, Abbottabad Campus   
3Department of Microbiology, Shah Abdul Latif University, Khairpur

*      Corresponding author: nighatfatima@ciit.net.pk; nighatmfatimamrl@gmail.com

 

ABSTRACT

Gram negative bacteria are today’s major worldwide health concern because of production hydrolytic enzyme New Delhi Metallo-β-lactamase (NDM-1). The enzyme NDM-1 is responsible for bacterial resistance against almost all the β-lactam antibiotics. Therefore, NDM-1 inhibitors can play an important role against these emerging highly resistant microorganisms. The existing beta lactamase inhibitors are considered ineffective against these superbugs and there is an urgent need for discovery of novel drugs with selective potential. In this study, we illuminate the binding mode of pimarane diterpenes (diaporthein A and diaporthein B) to the NMD-1 by molecular docking. A computational ligand-target docking approach was used to analyze structural complexes of enzyme target with diaportheins. Auto Grid model showed the most energetically favorable binding mode of natural compounds to beta-lactamase. Docked energies for diaporthein A and B were -8.02 and -8.41 kcal/mol, respectively. These outcomes revealed that these ligands could be potential drugs to treat infectious diseases.
 

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Pakistan Journal of Zoology

December

Vol. 50, Iss. 6, Pages 1999-2398

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