Computer Screening of Antibacterial Active Components in Coptis chinensis by Targeting Penicillin Binding Protein PBP2a
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
万方数据
维普
