• 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

3-二茂铁基-1,3,5(10)-雌甾三烯-17-酮：合成、晶体结构、Hirshfeld 表面分析、DFT 研究及其与人血清白蛋白的结合通过荧光猝灭和计算机对接研究。

3-Ferrocenyl-estra-1,3,5 (10)-triene-17-one: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, and Its Binding to Human Serum Albumin Studied through Fluorescence Quenching and In Silico Docking Studies.

机构信息

Department of Chemistry, University of Puerto Rico, P.O. Box 9019, Mayaguez, PR 00681, USA.

Department of Chemistry and Biochemistry, University of California-San Diego, Urey Hall 5128, 9500 Gilman Drive, La Jolla, CA 92093, USA.

出版信息

Molecules. 2023 Aug 20;28(16):6147. doi: 10.3390/molecules28166147.

DOI:10.3390/molecules28166147
PMID:37630399
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10458889/
Abstract

3-ferrocenyl-estra-1,3,5 (10)-triene-17-one (), [Fe(CH)(CHO)], crystallizes in the monoclinic space group C2. The cyclopentadienyl (Cp) rings adopt a nearly eclipsed conformation, and the Cp plane is tilted by 87.66° with respect to the substituted phenyl plane. An average Fe-C(Cp) bond length of 2.040(13) Å was determined, similar to the one reported for ferrocene. Hirshfeld surfaces and two-dimensional fingerprint plots were generated to analyze weak intermolecular C-H···π and C-H···O interactions. Density functional theory studies revealed a 1.15 kcal/mol rotational barrier for the C3-O1 single bound. Fluorescence quenching studies and in silico docking studies suggest that human serum albumin forms a complex with via a static mechanism dominated by van der Waals interactions and hydrogen bonding interactions.

摘要

3-二茂铁基-1,3,5(10)-三烯-17-酮（），[Fe(CH)(CHO)]，结晶于单斜空间群 C2 中。茂环（Cp）采取近乎重叠构象，Cp 平面相对于取代的苯基平面倾斜 87.66°。确定了平均 Fe-C(Cp)键长为 2.040(13) Å，与二茂铁的报告值相似。生成了 Hirshfeld 表面和二维指纹图，以分析弱的分子间 C-H···π 和 C-H···O 相互作用。密度泛函理论研究表明，C3-O1 单键的旋转势垒为 1.15 kcal/mol。荧光猝灭研究和计算机对接研究表明，人血清白蛋白通过范德华相互作用和氢键相互作用为主导的静态机制与人血清白蛋白形成复合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/8f113e24e4f5/molecules-28-06147-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/049313691532/molecules-28-06147-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/214bc16388c8/molecules-28-06147-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/dff1450e376f/molecules-28-06147-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/529d3a764819/molecules-28-06147-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/4c246bc3851c/molecules-28-06147-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/20457e9e38de/molecules-28-06147-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/5a96ac29f4bc/molecules-28-06147-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/a9c31605fbd9/molecules-28-06147-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/d2e6c8b320ce/molecules-28-06147-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/8f113e24e4f5/molecules-28-06147-g010.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/049313691532/molecules-28-06147-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/214bc16388c8/molecules-28-06147-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/dff1450e376f/molecules-28-06147-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/529d3a764819/molecules-28-06147-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/4c246bc3851c/molecules-28-06147-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/20457e9e38de/molecules-28-06147-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/5a96ac29f4bc/molecules-28-06147-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/a9c31605fbd9/molecules-28-06147-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/d2e6c8b320ce/molecules-28-06147-g009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ab5/10458889/8f113e24e4f5/molecules-28-06147-g010.jpg

相似文献

1
3-Ferrocenyl-estra-1,3,5 (10)-triene-17-one: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, DFT Studies, and Its Binding to Human Serum Albumin Studied through Fluorescence Quenching and In Silico Docking Studies.3-二茂铁基-1,3,5(10)-雌甾三烯-17-酮：合成、晶体结构、Hirshfeld 表面分析、DFT 研究及其与人血清白蛋白的结合通过荧光猝灭和计算机对接研究。
Molecules. 2023 Aug 20;28(16):6147. doi: 10.3390/molecules28166147.
2
A new polymorph of 1-ferrocenyl-3-(3-nitroanilino)propan-1-one.1-二茂铁基-3-(3-硝基苯胺基)丙-1-酮的一种新多晶型物。
Acta Crystallogr C. 2012 Feb;68(Pt 2):m37-40. doi: 10.1107/S0108270112000765. Epub 2012 Jan 14.
3
Multispectroscopic insight, morphological analysis and molecular docking studies of Cu-based chemotherapeutic drug entity with human serum albumin (HSA) and bovine serum albumin (BSA).基于多谱学、形态分析和分子对接研究铜基化疗药物实体与人血清白蛋白（HSA）和牛血清白蛋白（BSA）的相互作用。
J Biomol Struct Dyn. 2019 Aug;37(12):3290-3304. doi: 10.1080/07391102.2018.1512899. Epub 2018 Nov 1.
4
Quantum-chemical insight into structure-reactivity relationship in 4,5,6,7-tetrahalogeno-1H-benzimidazoles: a combined X-ray, DSC, DFT/QTAIM, Hirshfeld surface-based, and molecular docking approach.量子化学深入研究 4,5,6,7-四卤代-1H-苯并咪唑的结构-反应性关系：结合 X 射线、DSC、DFT/QTAIM、Hirshfeld 表面和分子对接方法。
J Phys Chem A. 2014 Mar 20;118(11):2089-106. doi: 10.1021/jp411547z. Epub 2014 Mar 5.
5
Two novel ferrocenyl dipeptide-like compounds generated via the Ugi four-component reaction.通过乌吉四组分反应生成的两种新型二茂铁基二肽类化合物。
Acta Crystallogr C Struct Chem. 2015 Aug;71(Pt 8):667-72. doi: 10.1107/S2053229615012322. Epub 2015 Jul 8.
6
Physicochemical analyses of a bioactive 4-aminoantipyrine analogue - synthesis, crystal structure, solid state interactions, antibacterial, conformational and docking studies.一种生物活性4-氨基安替比林类似物的物理化学分析——合成、晶体结构、固态相互作用、抗菌、构象及对接研究
EXCLI J. 2016 Oct 26;15:614-629. doi: 10.17179/excli2016-477. eCollection 2016.
7
Ferrocene compounds. XXXIX. 1-Ferrocenylisochromane.二茂铁化合物。三十九。1-二茂铁基异苯并二氢吡喃。
Acta Crystallogr C. 2003 Aug;59(Pt 8):m328-30. doi: 10.1107/s0108270103011703. Epub 2003 Jul 22.
8
Syntheses, crystal structure, Hirshfeld surfaces, fluorescence properties, and DFT analysis of benzoic acid hydrazone Schiff bases.苯甲酸腙席夫碱的合成、晶体结构、 Hirshfeld表面、荧光性质及密度泛函理论分析
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jun 15;145:563-574. doi: 10.1016/j.saa.2015.03.071. Epub 2015 Mar 13.
9
Exploring interaction dynamics of designed organic cocrystal charge transfer complex of 2-hydroxypyridine and oxalic acid with human serum albumin: Single crystal, spectrophotometric, theoretical and antimicrobial studies.探索设计的有机共晶电荷转移配合物 2-羟基吡啶和草酸与人血清白蛋白的相互作用动力学：单晶、分光光度法、理论和抗菌研究。
Bioorg Chem. 2020 Jul;100:103872. doi: 10.1016/j.bioorg.2020.103872. Epub 2020 Apr 22.
10
Shedding light on the bimolecular interactions of Cafaminol and human serum albumin: spectroscopic characterization and in-silico investigation.揭示卡法醇与人血清白蛋白的双分子相互作用：光谱学特征和计算机模拟研究。
J Biomol Struct Dyn. 2022 Jul;40(11):4893-4904. doi: 10.1080/07391102.2020.1863262. Epub 2021 Jan 4.

本文引用的文献

1
Human Serum Albumin: From Molecular Aspects to Biotechnological Applications.人血清白蛋白：从分子角度到生物技术应用。
Int J Mol Sci. 2023 Feb 17;24(4):4081. doi: 10.3390/ijms24044081.
2
: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals.用于分子晶体的 Hirshfeld 表面分析、可视化和定量分析的程序。
J Appl Crystallogr. 2021 Apr 27;54(Pt 3):1006-1011. doi: 10.1107/S1600576721002910. eCollection 2021 Jun 1.
3
Utilizing Hirshfeld surface calculations, non-covalent inter-action (NCI) plots and the calculation of inter-action energies in the analysis of mol-ecular packing.
利用 Hirshfeld 表面计算、非共价相互作用（NCI）图以及相互作用能计算来分析分子堆积。
Acta Crystallogr E Crystallogr Commun. 2019 Feb 5;75(Pt 3):308-318. doi: 10.1107/S2056989019001129. eCollection 2019 Mar 1.
4
Synthesis, structure, docking and cytotoxic studies of ferrocene-hormone conjugates for hormone-dependent breast cancer application.二茂铁-激素缀合物的合成、结构、对接和细胞毒性研究及其在激素依赖性乳腺癌中的应用。
Dalton Trans. 2019 May 7;48(18):5952-5964. doi: 10.1039/c8dt01856a.
5
Spectroscopic analysis on the binding interaction of biologically active pyrimidine derivative with bovine serum albumin.生物活性嘧啶衍生物与牛血清白蛋白结合相互作用的光谱分析
J Pharm Anal. 2016 Feb;6(1):56-63. doi: 10.1016/j.jpha.2015.07.001. Epub 2015 Jul 15.
6
Comparative Protein Structure Modeling Using MODELLER.使用MODELLER进行比较蛋白质结构建模。
Curr Protoc Bioinformatics. 2016 Jun 20;54:5.6.1-5.6.37. doi: 10.1002/cpbi.3.
7
Crystal structure of 16-ferrocenylmethyl-3β-hydroxy-estra-1,3,5(10)-trien-17-one: a potential chemotherapeutic drug.16-二茂铁基甲基-3β-羟基-雌甾-1,3,5(10)-三烯-17-酮的晶体结构：一种潜在的化疗药物。
Acta Crystallogr E Crystallogr Commun. 2016 May 27;72(Pt 6):868-71. doi: 10.1107/S2056989016008446. eCollection 2016 Jun 1.
8
Use of intensity quotients and differences in absolute structure refinement.强度商数的使用及绝对结构精修中的差异
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2013 Jun;69(Pt 3):249-59. doi: 10.1107/S2052519213010014. Epub 2013 May 17.
9
Vectorized ferrocenes with estrogens and vitamin D2: synthesis, cytotoxic activity and docking studies.具有雌激素和维生素 D2 的向量化二茂铁：合成、细胞毒性活性和对接研究。
Dalton Trans. 2011 Oct 7;40(37):9557-65. doi: 10.1039/c1dt10995b. Epub 2011 Aug 18.
10
An open-label, multicenter, three-stage, phase II study of s-1 in combination with cisplatin as first-line therapy for patients with advanced non-small cell lung cancer.一项关于 S-1 联合顺铂作为晚期非小细胞肺癌一线治疗的开放性、多中心、三阶段 II 期研究。
J Thorac Oncol. 2011 Aug;6(8):1400-6. doi: 10.1097/JTO.0b013e31820d7805.