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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

 

Fig. 1.

Pimarane diterpenes (Diaporthein A and B) used as NDM-1 inhibitors.

Fig. 2.

Crystallographic 3D structure of New Delhi-beta-lactamase, the quality of the protein model was estimated by Ramachandran plot (PDBID: 4GYQ).

Fig. 3.

A, The binding region with related amino acids residues ALA, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, and VAL; B, Visual of molecular docking shows the confirmation of Diaporthein-A to New Delhi-beta-lactamase with binding energy of -8.02 Kcal/mol.

Fig. 4.

A, The binding region with related amino acids residues ALA, ARG, ASN, ASP, CYS, GLN, GLU, GLY, HIS, ILE, LEU, LYS, MET, PHE, PRO, SER, THR, TRP, TYR, and VAL; B, Visual of molecular docking shows the confirmation of Diaporthein-B to New Delhi-beta-lactamase with binding energy of -8.41 Kcal/mol.

Pakistan Journal of Zoology

October

Vol. 50, Iss. 5, Pages 1601-1998

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