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From
Docking-Based Evaluation of Defensin-Derived Peptides and Their Cu²⁺ Complexes as Dual-Target Inhibitors of Exo-β-(1,3)-Glucanase and Penicillin-Binding Protein Transglycosidase 1B
Olatomide A. Fadare, Temitayo O. Aiyelabola, Imisioluwa A. Akintola, Janet I. Michael, Rachael Y. Fadare, Chiamaka V. Chukwu, Folakemi O. Yakubu, Deborah A. Sanni, Roheemah O. Lawal, Akitsu Takashiro, Adenike Kuku
American Journal of Pharmacological Sciences
.
2026
, 14(1), 7-19 doi:10.12691/ajps-14-1-2
Table 1. Source Defensins, Parent Sequences, Derived Peptides, and Literature References
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Table 2. Docking Binding Affinities of Defensin-Derived Peptides and Cu²⁺ Complexes Against Exo-β-(1,3)-Glucanase & Penicillin-Binding Protein Transglycosidase 1B (PBP1B)
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Table 3. Key Protein–Ligand Interactions for Top Peptides and Cu²⁺ Complexes Against Exo-β-(1,3)-Glucanase
Full size table and legend
Table 4. summarizes key interactions for selected peptides against PBP1B, highlighting why uncomplexed peptides succeed and why Cu²⁺ complexation generally impairs binding
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Table 5. Top Lead Candidates Identified for Experimental Validation
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