• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

通过药效团建模和分子对接在计算机上发现新型凝血因子Xa抑制剂

In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking.

作者信息

Pu Yinglan, Liu Hui, Zhou Yeheng, Peng Jiale, Li Yaping, Li Penghua, Li Yingying, Liu Xingyong, Zhang Li

机构信息

School of Chemical Engineering, Sichuan University of Science & Engineering, Zigong, China.

出版信息

Nat Prod Bioprospect. 2017 Jun;7(3):249-256. doi: 10.1007/s13659-017-0126-x. Epub 2017 Jun 2.

DOI:10.1007/s13659-017-0126-x
PMID:28577290
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5481271/
Abstract

Coagulation Factor Xa (FXa) is the crucial enzyme at the convergent point of the intrinsic and extrinsic coagulation pathways. The inhibition of FXa is an effective approach against thrombotic diseases. In the present study, a specific strategy is reported to discover 10 novel FXa inhibitors based on ligand-based (pharmacophore) virtual screening and molecular docking analysis from a dataset of specs(containing 220000 molecules). The binding modes analysis provide insights into the contribution of particular structural moieties of the compounds towards their activity against FXa, and 10 novel structural compounds were discovered as potent candidate molecules. This work could be helpful in further design and development of FXa inhibitors.

摘要

凝血因子Xa（FXa）是内源性和外源性凝血途径交汇点的关键酶。抑制FXa是治疗血栓性疾病的有效方法。在本研究中，报告了一种基于配体（药效团）虚拟筛选和分子对接分析的特定策略，从一个包含220000个分子的Specs数据集中发现了10种新型FXa抑制剂。结合模式分析为化合物的特定结构部分对其抗FXa活性的贡献提供了见解，并发现了10种新型结构化合物作为有效的候选分子。这项工作可能有助于进一步设计和开发FXa抑制剂。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/d4b2c79f3879/13659_2017_126_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/547eda317ce7/13659_2017_126_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/770b44ff2416/13659_2017_126_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/789537e31ea6/13659_2017_126_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/01b033029f0a/13659_2017_126_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/1c1bd8d19c55/13659_2017_126_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/d4b2c79f3879/13659_2017_126_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/547eda317ce7/13659_2017_126_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/770b44ff2416/13659_2017_126_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/789537e31ea6/13659_2017_126_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/01b033029f0a/13659_2017_126_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/1c1bd8d19c55/13659_2017_126_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c9af/5481271/d4b2c79f3879/13659_2017_126_Fig6_HTML.jpg

相似文献

1
In silico Discovery of Novel FXa Inhibitors by Pharmacophore Modeling and Molecular Docking.通过药效团建模和分子对接在计算机上发现新型凝血因子Xa抑制剂
Nat Prod Bioprospect. 2017 Jun;7(3):249-256. doi: 10.1007/s13659-017-0126-x. Epub 2017 Jun 2.
2
Novel FXa Inhibitor Identification through Integration of Ligand- and Structure-Based Approaches.通过整合配体和基于结构的方法鉴定新型 FXa 抑制剂。
Molecules. 2017 Sep 22;22(10):1588. doi: 10.3390/molecules22101588.
3
Novel Isosteviol-Based FXa Inhibitors: Molecular Modeling, In Silico Design and Docking Simulation.新型甜菊醇类 FXa 抑制剂：分子建模、计算机辅助设计与对接模拟。
Molecules. 2023 Jun 24;28(13):4977. doi: 10.3390/molecules28134977.
4
Identification of anthranilamide derivatives as potential factor Xa inhibitors: drug design, synthesis and biological evaluation.邻氨基苯甲酰胺衍生物作为潜在的凝血因子Xa抑制剂的鉴定：药物设计、合成及生物学评价。
Eur J Med Chem. 2015 May 5;95:388-99. doi: 10.1016/j.ejmech.2015.03.052. Epub 2015 Mar 25.
5
An online dual-enzyme co-immobilized microreactor based on capillary electrophoresis for enzyme kinetics assays and screening of dual-target inhibitors against thrombin and factor Xa.基于毛细管电泳的在线双酶共固定化微反应器用于酶动力学分析和凝血酶与因子 Xa 双重靶标抑制剂的筛选。
J Chromatogr A. 2020 May 24;1619:460948. doi: 10.1016/j.chroma.2020.460948. Epub 2020 Feb 5.
6
Proposing novel TNFα direct inhibitor Scaffolds using fragment-docking based e-pharmacophore modeling and binary QSAR-based virtual screening protocols pipeline.提出新型 TNFα 直接抑制剂骨架，使用基于片段对接的药效基团模型和基于二元 QSAR 的虚拟筛选协议流水线。
J Mol Graph Model. 2018 Oct;85:111-121. doi: 10.1016/j.jmgm.2018.07.007. Epub 2018 Aug 24.
7
Novel Anthranilamide-Based FXa Inhibitors: Drug Design, Synthesis and Biological Evaluation.新型基于邻氨基苯甲酰胺的凝血因子Xa抑制剂：药物设计、合成及生物学评价
Molecules. 2016 Apr 14;21(4):491. doi: 10.3390/molecules21040491.
8
Prediction of factor Xa inhibitors by machine learning methods.通过机器学习方法预测凝血因子Xa抑制剂
J Mol Graph Model. 2007 Sep;26(2):505-18. doi: 10.1016/j.jmgm.2007.03.003. Epub 2007 Mar 12.
9
Profiling the structural determinants for the selectivity of representative factor-Xa and thrombin inhibitors using combined ligand-based and structure-based approaches.采用基于配体和基于结构的联合方法，剖析代表性因子 Xa 和凝血酶抑制剂的选择性结构决定因素。
J Chem Inf Model. 2011 Aug 22;51(8):1966-85. doi: 10.1021/ci200185q. Epub 2011 Aug 1.
10
Combined Ligand-Based and Structure-Based Virtual Screening Approach for Identification of New Dipeptidyl Peptidase 4 Inhibitors.基于配体和结构的联合虚拟筛选方法用于鉴定新型二肽基肽酶4抑制剂
Curr Drug Discov Technol. 2019;16(4):426-436. doi: 10.2174/1570163815666180926111558.

引用本文的文献

1
Comparative Study of Lefaxin Family in Two Asian Leeches: and .两种亚洲水蛭中莱法辛家族的比较研究：和。 （注：原文中“and.”表述不完整，可能影响准确理解）
Biology (Basel). 2025 Jul 23;14(8):918. doi: 10.3390/biology14080918.
2
A Structure Based Study of Selective Inhibition of Factor IXa over Factor Xa.基于结构的因子 IXa 选择性抑制因子 Xa 的研究。
Molecules. 2021 Sep 3;26(17):5372. doi: 10.3390/molecules26175372.

本文引用的文献

1
Preclinical and clinical data for factor Xa and "universal" reversal agents.凝血因子Xa及“通用”逆转剂的临床前和临床数据。
Am J Emerg Med. 2016 Nov;34(11S):39-45. doi: 10.1016/j.ajem.2016.09.052. Epub 2016 Sep 28.
2
Receptor-based virtual screening protocol for drug discovery.用于药物发现的基于受体的虚拟筛选方案。
Arch Biochem Biophys. 2015 Sep 15;582:56-67. doi: 10.1016/j.abb.2015.05.011. Epub 2015 Jun 1.
3
Design, synthesis, and structure-activity and structure-pharmacokinetic relationship studies of novel [6,6,5] tricyclic fused oxazolidinones leading to the discovery of a potent, selective, and orally bioavailable FXa inhibitor.
新型[6,6,5]三环稠合恶唑烷酮的设计、合成及其构效关系和构效-药代动力学关系研究，从而发现一种强效、选择性且口服生物可利用的凝血因子Xa抑制剂。
J Med Chem. 2014 Sep 25;57(18):7770-91. doi: 10.1021/jm501045e. Epub 2014 Sep 15.
4
Edoxaban versus warfarin in patients with atrial fibrillation.依度沙班与华法林用于房颤患者。
N Engl J Med. 2013 Nov 28;369(22):2093-104. doi: 10.1056/NEJMoa1310907. Epub 2013 Nov 19.
5
Edoxaban versus warfarin for the treatment of symptomatic venous thromboembolism.依度沙班与华法林治疗有症状的静脉血栓栓塞症。
N Engl J Med. 2013 Oct 10;369(15):1406-15. doi: 10.1056/NEJMoa1306638. Epub 2013 Aug 31.
6
Oral apixaban for the treatment of acute venous thromboembolism.口服阿哌沙班治疗急性静脉血栓栓塞症。
N Engl J Med. 2013 Aug 29;369(9):799-808. doi: 10.1056/NEJMoa1302507. Epub 2013 Jul 1.
7
Oral rivaroxaban for the treatment of symptomatic pulmonary embolism.利伐沙班口服治疗有症状的肺栓塞。
N Engl J Med. 2012 Apr 5;366(14):1287-97. doi: 10.1056/NEJMoa1113572. Epub 2012 Mar 26.
8
Heart disease and stroke statistics--2012 update: a report from the American Heart Association.《2012年心脏病和中风统计数据更新：美国心脏协会报告》
Circulation. 2012 Jan 3;125(1):e2-e220. doi: 10.1161/CIR.0b013e31823ac046. Epub 2011 Dec 15.
9
Apixaban versus warfarin in patients with atrial fibrillation.阿哌沙班与华法林用于房颤患者。
N Engl J Med. 2011 Sep 15;365(11):981-92. doi: 10.1056/NEJMoa1107039. Epub 2011 Aug 27.
10
Rivaroxaban versus warfarin in nonvalvular atrial fibrillation.利伐沙班与华法林用于非瓣膜性心房颤动。
N Engl J Med. 2011 Sep 8;365(10):883-91. doi: 10.1056/NEJMoa1009638. Epub 2011 Aug 10.