Fig. 1 | Scientific Reports

Fig. 1

From: Computer-aided screening of marine fungal metabolites as potential inhibitors of new Delhi metallo-beta-lactamase-1

Fig. 1

(A) Important active site residues of MBLs. Residues in dark magenta (hot pink)—GLN-123, ASN-220, ASP-223, and GLU-152—form hydrogen bonds with our top hits, while residues in white/grey—His120, His122, His189, Asp124, Cys208, and His250—coordinate with two zinc ions to stabilize the active site of NDM-1, which facilitates its catalytic activity and enables it to hydrolyze antibiotics, while an active water molecule (HOH 420) plays a crucial role in the hydrolysis reaction. Other residues in green color also play a role in the stability of NDM-1. (B) Graphical representation of the docking score of our top metabolites, namely 8-O-4-dehydrodiferulic acid, Emerixanthone B, and Trichaspside B, in comparison to standard metallobeta-lactamase inhibitors (TPEN (N, N,N’,N’-Tetrakis(2-pyridylmethyl) ethylene diamine), EDTA (Ethylenediaminetetraacetic acid), Captopril, and Dipicolinic acid) and muted antibiotic meropenem.

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