|本期目录/Table of Contents|

[1]梁佳龙,刘飞远,孙智勇,等.基于分子模拟技术的核因子κB蛋白解离阻滞化合物筛选[J].医学研究与战创伤救治(原医学研究生学报),2022,24(2):167-171.[doi:10.3969/j.issn.1672-271X.2022.02.012]
　LIANG Jia-long,LIU Fei-yuan,SUN Zhi-yong,et al.Screening of NF-κB dissociation blocking compounds based on molecular simulation technology[J].JOURNAL OF MEDICALRESEARCH —COMBAT TRAUMA CARE,2022,24(2):167-171.[doi:10.3969/j.issn.1672-271X.2022.02.012]
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基于分子模拟技术的核因子κB蛋白解离阻滞化合物筛选()
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《医学研究与战创伤救治》（原医学研究生学报）[ISSN:1672-271X/CN:32-1713/R]

卷:
第24卷
期数:
2022年2期
页码:
167-171
栏目:
药学研究
出版日期:
2022-03-20

文章信息/Info

Title:
Screening of NF-κB dissociation blocking compounds based on molecular simulation technology
作者:
梁佳龙; 刘飞远; 孙智勇; 刘建青
作者单位：835000伊宁，解放军陆军第九四六医院医疗保障中心（梁佳龙、刘飞远、孙智勇）；014030包头，包头师范学院生物科学与技术学院（刘建青）
Author(s):
LIANG Jia-long;  LIU Fei-yuan; SUN Zhi-yong; LIU Jian-qing
(1.Medical Security Center,No.946 Hospital of People’s Liberation Army Ground Force，Yining 835000，Xinjiang, China;2.School of Biological Science and Technology, Baotou Teachers College，Baotou 014030，Inner Monglia, China)
关键词:
分子模拟; 核因子κB蛋白; 药效团; 分子对接; 虚拟筛选; 分子动力学
Keywords:
molecular simulation; NF-κB;  pharmacophore; molecular docking; virtual screening; molecular dynamics
分类号:
R914.2
DOI:
10.3969/j.issn.1672-271X.2022.02.012
文献标志码:
A
摘要:
目的筛选一种可以切断核因子κB蛋白（NF-κB）解离功能的先导化合物。方法构建NF-κB的抑制蛋白I-κB与内源性配体之间的药效团模型，使用分子对接、动力学模拟技术，找到具有可抑制NF-κB解离作用、可应用于紫外线损伤修复的先导药物。结果经过分子动力学模拟，证实276号化合物与I-κB蛋白结合稳定，可阻断NF-κB解离。结论276号化合物作为NF-κB解离阻滞剂，可用于开发抗紫外线损伤药物的深入研究。
Abstract:
ObjectiveTo find a compound that can block the dissociation function of NF-κB.MethodsWe constructed a pharmacophore model between I-κB protein and endogenous ligands, screened compound databases, and used molecular docking and molecular dynamics simulation methods to identify lead compounds that potentially inhibited NF-κB dissociation, and analyzed the mode of binding between it and the receptor protein.ResultsThe screened compound No. 276, molecular dynamics simulation showed that it formed a stable interaction mode with I-κB protein and blocked the dissociation process of NF-κB.ConclusionCompound 276 may be a potential NF-κB dissociation blocker. This research lays a theoretical foundation for the next step in the research and development of anti-UV damage drugs.

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备注/Memo

备注/Memo:
基金项目：国家自然科学基金（81760590）；全军后勤科研计划面上项目（CLJ20J027）
更新日期/Last Update: 2022-04-18