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
Pimarane diterpenes (Diaporthein A and B) used as NDM-1 inhibitors.
Crystallographic 3D structure of New Delhi-beta-lactamase, the quality of the protein model was estimated by Ramachandran plot (PDBID: 4GYQ).
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.
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.
