| 俞欣欣,张磊.基于分子对接技术解析地佐辛与阿片受体的相互作用[J].浙江中西医结合杂志,2020,30(3): |
| 基于分子对接技术解析地佐辛与阿片受体的相互作用 |
| Analysis of the interaction between dezocine and opioid receptors based on molecular docking |
| 投稿时间：2019-05-17 修订日期：2020-01-03 |
| DOI： |
| 中文关键词: 分子对接 地佐辛 阿片受体 |
| 英文关键词:Molecular docking Dezocine Opioid receptor |
| 基金项目: |
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| 中文摘要: |
| 【摘要】目的：基于分子对接技术解析地佐辛与阿片受体的相互作用，并基于阿片受体相互作用比较地佐辛与喷他佐辛的药效，为临床用药提供参考。方法：检索蛋白数据库(Protein Data Bank ,PDB）获得μ-阿片受体和κ-阿片受体的晶体结构，执行分子对接(Autodock 4.2)，根据对接结果使用分子结构 (Discovery Studio 4.5)解析相互作用，使用三维分子模拟软件（Pymol）构建模型。结果：地佐辛能与μ受体和κ受体结合，其分子结构中的芳环和9位的碱性氨基是其药效团，与喷他佐辛相比，地佐辛与κ受体的结合能力更强，对μ受体的拮抗作用也更强。结论：地佐辛分子中的芳环结构和9位的氨基基团可能是其结合阿片受体的关键片段，地佐辛的镇痛效果可能强于喷他佐辛，从结构上揭示了喷他佐辛主要用于小儿术后镇痛而地佐辛用于成人术后镇痛的分子机制。 |
| 英文摘要: |
| ABSTRACT: OBJECTIVE To analyze the interaction between dezocine and opioid receptors using molecular docking and then predict the comparison between dezocine and pentazocine in order to provide reference for clinical medication. METHODS The crystal structure of μ-opioid receptor and κ-opioid receptor were obtained from Protein Date Bank. Autodock 4.2 was used to perform molecular docking and then the interactions between dezocine and opioid receptors were analyzed by Discovery Studio 4.5. The molecular models were constructed by Pymol. RESULTS Dezocine has the ability to bind to μ-receptor and κ-receptor. The aromatic ring structure and 9-amino group were pharmacophores within dezocine. Compared with pentazocine, dezocine exhibits a stronger ability in binding to κ-receptor and inhibiting μ-receptor. CONCLUSION The aromatic ring structure and 9-amino group are the crucial fragments for dezocine binding to opioid receptors. Analgesic effect of dezocine is stronger than pentazocine，which in structure reveals the molecular mechanisms why pentazocine is mostly used in pediatric anesthesia while dezocine is mainly applied in adult postoperative analgesia |
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