The misuse of antibiotics has led to increasing bacterial drug resistance,in which the production of penicillin-binding protein PBP2a is one of the contributors to bacterial drug resis-tance,and there is an urgent need to seek an effective substance for the treatment of drug-resistant bac-teria.While traditional Chinese medicine has a long history and abundant resources as a traditional me-dicinal material,it is especially necessary to screen active antibacterial components from traditional Chi-nese medicine based on this drug resistance target.The molecular docking technique was used to screen potential anti-MRSA natural drugs from Coptis chinensis,and the interaction mechanism between the screened active compounds and PBP2a protein was initially explored.The 3D structure of PBP2a pro-tein(PDB ID:5M18)was obtained and docked with AutoDock Vina.45 candidate compounds were screened with the original ligand scoring value as a reference,and it was found that palmitoyl glycoside A,phellodendron,and citraconidin had a strong binding effect on PBP2a protein,which provided a theoretical basis for the search of novel antimicrobial agents.
molecular dockingscreeningCoptis chinensispenicillin-binding protein
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