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,*
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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December 2018
Vol. 50, Iss. 6, Pages 1999-2398
