基于反向分子对接的E-低聚白藜芦醇化合物杀菌机制研究
Study of E-Oligoresveratrol Compounds Bactericidal Mechanism Based on Reversed Docking
DOI: 10.12677/HJCB.2018.83006, PDF,  被引量    国家自然科学基金支持
作者: 吕碧玉, 刘坤, 郑莹杰, 尹卫平*：河南科技大学化工与制药学院，河南 洛阳；杨强强：哈尔滨商业大学，生命科学与环境科学研究中心，制药工程专业，黑龙江 哈尔滨
关键词: E-低聚白藜芦醇化合物；天然产物；杀菌机制；反向分子对接；E-Oligoresveratrol Compounds； Natural Products； Bactericidal Mechanism； Reverse Molecular Docking
摘要: 利用反向分子对接方法对E-低聚白藜芦醇化合物的杀菌机理进行研究。通过受体的直接药物设计方法，筛选得到来自MRSA的PBP2a蛋白(PDB ID:4CJN)匹配度最高的为对接受体蛋白。基于靶蛋白药效团模型与万古霉素的研究比较，结果显示E-低聚白藜芦醇化合物似糖肽类抗生素发挥抗菌杀菌作用，是具抗生素潜能的天然产物。研究揭示了小分子探针的潜在靶标蛋白的搜寻及配体-受体的反向对接，可有效应用于新药先导化合物的筛选研究中。
Abstract: A study on bactericidal mechanism of E-Oligoresveratrol compounds is by reverse molecular docking method. The PBP2a protein (PDB ID:4CJN) displayed with the highest matching degree from MRSA receptor based on the direct drug designed through the receptor. Comparing between pharmacophore model of the target protein and vancomycin molecular, the results showed that the E-Oligoresveratrol compound played the antibacterial role as glycoprotein peptide antibiotics and had the potential of antibacterial for the natural products. The study revealed that it could be effectively applied to the screening of new drug lead compounds for potential target proteins of small molecular probes.
文章引用：吕碧玉, 刘坤, 郑莹杰, 杨强强, 尹卫平. 基于反向分子对接的E-低聚白藜芦醇化合物杀菌机制研究[J]. 计算生物学, 2018, 8(3): 41-48. https://doi.org/10.12677/HJCB.2018.83006

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