摘要
抗生素的滥用使得细菌耐药性不断增强,其中产生青霉素结合蛋白PBP2a是细菌耐药的原因之一,亟需寻求一种有效的治疗耐药细菌的物质.而中药作为我国传统的药用资源历史悠久、资源丰富,因此基于该抗药靶标从中药中筛选活性抗菌成分尤为必要.采用分子对接技术从黄连中筛选潜在的抗MRSA的天然药物,并初步对筛选出的活性化合物与PBP2a蛋白之间的相互作用机制展开探讨.获取PBP2a蛋白3D结构(PDB ID:5M18),并用AutoDock Vina进行分子对接,以原配体自由能为参考进行筛选,筛选出45个候选化合物,发现棕榈苷A、黄柏酮、柠檬苦素对PBP2a蛋白具有较强的结合作用,这为寻找新型抗菌药提供了理论基础.
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 resistance,and there is an urgent need to seek an effective substance for the treatment of drug-resistant bacteria.While traditional Chinese medicine has a long history and abundant resources as a traditional medicinal material,it is especially necessary to screen active antibacterial components from traditional Chinese 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 protein(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.
作者
张椰莉
李嘉晨
李娜
ZHANG Yeli;LI Jiachen;LI Na(College of Biological Science and Technology,Taiyuan Normal University,Jinzhong Shanxi 030619,China)
出处
《太原师范学院学报（自然科学版）》
2024年第3期50-55,共6页
Journal of Taiyuan Normal University:Natural Science Edition
基金
山西省基础研究计划资助项目(202103021223327)。
关键词
分子对接
筛选
黄连
青霉素结合蛋白
molecular docking
screening
Coptis chinensis
penicillin-binding protein
