• 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

基于富勒烯衍生物生物活性的纳米定量构效关系（nano-QSAR）研究中经典和三维定量构效关系（3D QSAR）方法的优势与局限

Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.

作者信息

Jagiello Karolina, Grzonkowska Monika, Swirog Marta, Ahmed Lucky, Rasulev Bakhtiyor, Avramopoulos Aggelos, Papadopoulos Manthos G, Leszczynski Jerzy, Puzyn Tomasz

机构信息

Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.

Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS 39217-0510 USA.

出版信息

J Nanopart Res. 2016;18(9):256. doi: 10.1007/s11051-016-3564-1. Epub 2016 Aug 29.

DOI:10.1007/s11051-016-3564-1
PMID:27642255
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC5003910/
Abstract

In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure-Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure-Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Comparative Molecular Similarity Indices Analysis, CoMSIA analysis employed for nanomaterials) have been briefly summarized. Both approaches were compared according to the selected criteria, including: efficiency, type of experimental data, class of nanomaterials, time required for calculations and computational cost, difficulties in the interpretation. Taking into account the advantages and limitations of each method, we provide the recommendations for nano-QSAR modellers and QSAR model users to be able to determine a proper and efficient methodology to investigate biological activity of nanoparticles in order to describe the underlying interactions in the most reliable and useful manner.

摘要

在本论文中，简要总结了可用于研究纳米颗粒活性和毒性的两种计算技术的优点和局限性：经典纳米QSAR（用于纳米材料的定量构效关系）和3D纳米QSAR（三维定量构效关系，例如用于纳米材料的比较分子场分析、CoMFA/比较分子相似性指数分析、CoMSIA分析）。根据所选标准对这两种方法进行了比较，包括：效率、实验数据类型、纳米材料类别、计算所需时间和计算成本、解释难度。考虑到每种方法的优缺点，我们为纳米QSAR建模者和QSAR模型使用者提供了建议，以便能够确定一种合适且高效的方法来研究纳米颗粒的生物活性，从而以最可靠和有用的方式描述潜在的相互作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e2d/5003910/01838b3c3cee/11051_2016_3564_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e2d/5003910/da4728d9449b/11051_2016_3564_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e2d/5003910/01838b3c3cee/11051_2016_3564_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e2d/5003910/da4728d9449b/11051_2016_3564_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5e2d/5003910/01838b3c3cee/11051_2016_3564_Fig2_HTML.jpg

相似文献

1
Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.基于富勒烯衍生物生物活性的纳米定量构效关系（nano-QSAR）研究中经典和三维定量构效关系（3D QSAR）方法的优势与局限
J Nanopart Res. 2016;18(9):256. doi: 10.1007/s11051-016-3564-1. Epub 2016 Aug 29.
2
Modification of polychlorinated phenols and evaluation of their toxicity, biodegradation and bioconcentration using three-dimensional quantitative structure-activity relationship models.多氯酚的改性及其毒性、生物降解和生物富集的评估——使用三维定量构效关系模型
J Mol Graph Model. 2017 Jan;71:1-12. doi: 10.1016/j.jmgm.2016.10.012. Epub 2016 Oct 21.
3
Identification of the Structural Features of Guanine Derivatives as MGMT Inhibitors Using 3D-QSAR Modeling Combined with Molecular Docking.结合分子对接的三维定量构效关系建模法鉴定鸟嘌呤衍生物作为甲基化鸟嘌呤-DNA甲基转移酶抑制剂的结构特征
Molecules. 2016 Jun 23;21(7):823. doi: 10.3390/molecules21070823.
4
3D-QSAR studies on the toxicity of substituted benzenes to Tetrahymena pyriformis: CoMFA, CoMSIA and VolSurf approaches.取代苯类化合物对四膜虫毒性的三维定量构效关系研究：CoMFA、CoMSIA 和 VolSurf 方法。
Ecotoxicol Environ Saf. 2014 Jul;105:128-34. doi: 10.1016/j.ecoenv.2013.11.019. Epub 2014 Mar 15.
5
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of tricyclic oxazolidinones as antibacterial agents.三环恶唑烷酮类抗菌剂的三维定量构效关系（3D-QSAR）研究
Bioorg Med Chem. 2003 Jun 12;11(12):2569-74. doi: 10.1016/s0968-0896(03)00157-3.
6
CoMFA and CoMSIA 3D QSAR and docking studies on conformationally-restrained cinnamoyl HIV-1 integrase inhibitors: exploration of a binding mode at the active site.关于构象受限的肉桂酰HIV-1整合酶抑制剂的比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）三维定量构效关系（3D QSAR）及对接研究：活性位点结合模式的探索
J Med Chem. 2002 Feb 14;45(4):841-52. doi: 10.1021/jm010399h.
7
3D-QSAR analysis of a series of S-DABO derivatives as anti-HIV agents by CoMFA and CoMSIA.基于CoMFA和CoMSIA的一系列S-DABO衍生物作为抗HIV药物的3D-QSAR分析
SAR QSAR Environ Res. 2016 Dec;27(12):999-1014. doi: 10.1080/1062936X.2016.1233580. Epub 2016 Sep 26.
8
3D QSAR pharmacophore, CoMFA and CoMSIA based design and docking studies on phenyl alkyl ketones as inhibitors of phosphodiesterase 4.基于 3D QSAR 药效团、CoMFA 和 CoMSIA 的设计及对接研究：作为磷酸二酯酶 4 抑制剂的苯烷基酮。
Med Chem. 2012 Sep;8(5):894-912. doi: 10.2174/157340612802084298.
9
Insight into the structural requirements of urokinase-type plasminogen activator inhibitors based on 3D QSAR CoMFA/CoMSIA models.基于三维定量构效关系比较分子场分析/比较分子相似性指数分析模型对尿激酶型纤溶酶原激活剂抑制剂结构要求的洞察。
J Med Chem. 2006 Jan 26;49(2):475-89. doi: 10.1021/jm050149r.
10
3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA.使用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）对过氧化物酶体增殖物激活受体γ激动剂进行的3D定量构效关系研究。
J Mol Model. 2004 Jun;10(3):165-77. doi: 10.1007/s00894-003-0175-4. Epub 2004 Mar 12.

引用本文的文献

1
NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study.用于神经科学中纳米系统交叉预测的NANO.PTML模型。计算模型与实验研究案例
J Nanobiotechnology. 2024 Jul 23;22(1):435. doi: 10.1186/s12951-024-02660-9.
2
A review on the structural characterization of nanomaterials for nano-QSAR models.用于纳米定量构效关系模型的纳米材料结构表征综述。
Beilstein J Nanotechnol. 2024 Jul 11;15:854-866. doi: 10.3762/bjnano.15.71. eCollection 2024.
3
Sampling and Scoring in Protein-Protein Docking.

本文引用的文献

1
Nano-QSPR Modelling of Carbon-Based Nanomaterials Properties.碳基纳米材料性质的纳米定量构效关系建模
Curr Top Med Chem. 2015;15(18):1868-86. doi: 10.2174/1568026615666150506145017.
2
QSAR model as a random event: A case of rat toxicity.作为随机事件的定量构效关系模型：以大鼠毒性为例。
Bioorg Med Chem. 2015 Mar 15;23(6):1223-30. doi: 10.1016/j.bmc.2015.01.055. Epub 2015 Feb 7.
3
Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across.基于有限物种集对大量纳米材料的性质进行高效预测的新方法：纳米类推法。
蛋白质-蛋白质对接中的采样和评分。
Methods Mol Biol. 2024;2780:15-26. doi: 10.1007/978-1-0716-3985-6_2.
4
Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors.利什曼原虫（L.）亚马逊ensis 精氨酸酶抑制剂的 Py-CoMFA、对接和分子动力学模拟。
Sci Rep. 2024 May 21;14(1):11575. doi: 10.1038/s41598-024-62520-2.
5
QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate.针对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）和铜绿假单胞菌抑制剂的定量构效关系（QSAR）、同源建模和对接模拟、药物代谢及毒性预测（ADMET）以及分子动力学模拟，以寻找可能的口服先导候选物。
J Genet Eng Biotechnol. 2022 Jun 17;20:88. doi: 10.1186/s43141-022-00362-z. eCollection 2022 Dec.
6
Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach.通过定量构效关系方法研究化学化合物预防肾毒性的潜在描述符。
Comput Struct Biotechnol J. 2022 Apr 15;20:1876-1884. doi: 10.1016/j.csbj.2022.04.013. eCollection 2022.
7
Carbon-based antiviral nanomaterials: graphene, C-dots, and fullerenes. A perspective.碳基抗病毒纳米材料：石墨烯、碳点和富勒烯。综述
Chem Sci. 2020 Jun 16;11(26):6606-6622. doi: 10.1039/d0sc02658a. eCollection 2020 Jul 14.
8
NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for nanosafety assessment.纳米解决方案信息技术项目：推动纳米信息学研究，开发用于纳米安全评估的创新型集成工具。
Comput Struct Biotechnol J. 2020 Mar 7;18:583-602. doi: 10.1016/j.csbj.2020.02.023. eCollection 2020.
9
A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives.影响富勒烯衍生物结合活性的结构特征的全面化学信息学分析
Nanomaterials (Basel). 2020 Jan 2;10(1):90. doi: 10.3390/nano10010090.
10
Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials.纳米(Q)SAR 用于预测工程纳米材料的细胞毒性。
Molecules. 2019 Dec 11;24(24):4537. doi: 10.3390/molecules24244537.
Nanotechnology. 2015 Jan 9;26(1):015701. doi: 10.1088/0957-4484/26/1/015701. Epub 2014 Dec 4.
4
Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes.多壁碳纳米管致突变潜力的类定量构效关系研究。
Chemosphere. 2015 Apr;124:40-6. doi: 10.1016/j.chemosphere.2014.10.067. Epub 2014 Nov 20.
5
From basic physics to mechanisms of toxicity: the "liquid drop" approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles.从基础物理学到毒性机制：“液滴”方法在开发用于预测金属氧化物纳米颗粒毒性的分类模型中的应用。
Nanoscale. 2014 Nov 21;6(22):13986-93. doi: 10.1039/c4nr03487b.
6
QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS.QSARINS-chem：因苏布里亚数据集以及QSARINS中环境污染物的新定量构效关系/定量构性关系模型。
J Comput Chem. 2014 May 15;35(13):1036-44. doi: 10.1002/jcc.23576. Epub 2014 Mar 5.
7
Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations.富勒烯类似物的受体和配体研究：包括量子化学、QSAR 和分子对接模拟的综合计算方法。
Org Biomol Chem. 2013 Sep 21;11(35):5798-808. doi: 10.1039/c3ob40878g.
8
QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells.QSAR 作为一种随机事件：纳米颗粒在 PaCa2 癌细胞中摄取的建模。
Chemosphere. 2013 Jun;92(1):31-7. doi: 10.1016/j.chemosphere.2013.03.012. Epub 2013 Apr 6.
9
Applying quantitative structure-activity relationship approaches to nanotoxicology: current status and future potential.应用定量构效关系方法于纳米毒理学：现状与未来潜力。
Toxicology. 2013 Nov 8;313(1):15-23. doi: 10.1016/j.tox.2012.11.005. Epub 2012 Nov 16.
10
Modeling biological activities of nanoparticles.纳米粒子的生物活性建模。
Nano Lett. 2012 Nov 14;12(11):5808-12. doi: 10.1021/nl303144k. Epub 2012 Oct 9.