以青霉素结合蛋白PBP2a为靶点计算机筛选黄连中抗菌活性成分  

Computer Screening of Antibacterial Active Components in Coptis chinensis by Targeting Penicillin Binding Protein PBP2a

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)

机构地区：[1]太原师范学院生物科学与技术学院,山西晋中030619

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)。

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.

关 键 词：分子对接 筛选 黄连 青霉素结合蛋白 

分 类 号：TS201.2[轻工技术与工程—食品科学]