NEW JOURNAL OF CHEMISTRY
·
2019
·Vol. 43
·期 10
·4282-4290
·
IF 3.069
Pengfei Chen,Shun Yao,Xianggui Chen,Yukun Huang,Hang Song
Herein, Fe3O4 magnetic nanoparticles (CD-MNPs, CM-CD-MNPs and MA-CD-MNPs) surface-modified with β-cyclodextrin (β-CD) and its derivatives, carboxymethyl-β-CD (CM-β-CD) and maleated-β-CD (MA-β-CD), respectively, were successfully synthesized via a layer-by-layer method, and the resulting nanocarriers possessed good magnetic character and biocompatibility. Using carmofur as a model drug, the results of loading and release experiments indicate that these magnetic nanocarriers can serve as targeted drug delivery systems in the future, and the loading capacity and release behaviour are highly dependent on the surface properties of the nanocarriers. Based on the molecular docking technique, for the first time, the correlation between the lowest binding energy (ΔGbinding) of the inclusion complex and the loading and release performances of the corresponding magnetic nanocarriers was investigated to establish a method to fast select an effective β-CD-based surface coating for the construction of high-performance magnetic nanocarriers. The results revealed a ΔGbinding-dependent manner demonstrating that the magnetic nanocarriers surface modified with the cyclodextrin unit with a larger absolute value of ΔGbinding would possess better loading and release performances. This encouraging result suggested that the ΔGbinding obtained from molecular docking could provide a significant reference for the fast selection of an effective surface coating during the construction of high-performance β-CD-based magnetic nanocarriers. Although it is clear that the present study should be considered only as a preliminary study, the good results obtained herein demonstrate the feasibility of this new type of approach.
研究领域:
材料科学
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药学
·
生物医学工程
✓ 已验证
产品关联
DOI
高影响因子
Frontiers in Bioengineering and Biotechnology
·
2021
·
IF 5.89
E Yang,Meng Jun,Cai Heqing,Li Caibin,Liu Sainan,Sun Luming,Liu Yanxiang
The organic compounds from biochar play a role of hormone analogs, stimulating the expression of metabolites by controlling related gene and protein. In this experiment, we reported the L-histidine biosysthesis was promoted by biochar treatment in E. coli unlike genetic engineering of the traditional method. The related results indicated the most optimal concentration was found to be 3%, and 7% is the lethal dose. E. coli was inhibited in the high-concentration treatment. On the other hand, docking technology was usually used as drug screening, basing on Lock-and-key model of protein in order to better understand mechanisms. So the organic compounds of biochar from GC-MS analysis that acted as ligands were connected to HisG protein controlling L-histidine biosysthesis in E. coli. The result showed that the three organic molecules interacted with HisG protein by hydrogen bond. So we considered that these three compounds play regulatory roles in L-histidine biosysthesis, and the hisG gene expression fully supports this conclusion.
研究领域:
微生物学
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生物化学
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分子生物学
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生物技术
✓ 已验证
DOI
PubMed
高影响因子
TALANTA
·
2024
·
IF 5.6
Jing Ye,Minzhi Fan,Jie Zhan,Xiaoyu Zhang,Shasha Lu,Mengyao Chai,Yunshan Zhang,Xiaoyu Zhao,Shuang Li,Diming Zhang
Graphene-based nanomaterials have attracted significant attention for their potentials in biomedical and biotechnology applications in recent years, owing to the outstanding physical and chemical properties. However, the interaction mechanism and impact on biological activity of macro/micro biomolecules still require more concerns and further research in order to enhance their applicability in biosensors, etc. Herein, an integrated method has been developed to predict the protein bioactivity performance when interacting with nanomaterials for protein-based biosensor. Molecular dynamics simulation and molecular docking technique were consolidated to investigate several nanomaterials : C60 fullerene , single-walled carbon nanotube , pristine graphene and graphene oxide , and their effect when interacting with protein. The adsorption behavior, secondary structure changes and protein bioactivity changes were simulated, and the results of protein activity simulation were verified in combination with atomic force spectrum, circular dichroism spectrum fluorescence and electrochemical experiments. The best quantification alignment between bioactivity obtained by simulation and experiment measurements was further explored. The two proteins, RNase A and Exonuclease III , were regarded as analysis model for the proof of concept, and the prediction accuracy of protein bioactivity could reach up to 0.98. The study shows an easy-to-operate and systematic approach to predict the effects of graphene-based nanomaterials on protein bioactivity, which holds guiding significance for the design of protein-related biosensors. In addition, the proposed prediction model is not limited to carbon-based nanomaterials and can be extended to other types of nanomaterials. This facilitates the rapid, simple, and low-cost selection of efficient and biosafe nanomaterials candidates for protein-related applications in biosensing and biomedical systems.
研究领域:
生物物理学
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纳米生物学
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生物医学工程
✓ 已验证
DOI
PubMed
高影响因子
MOLECULES
·
2023
·Vol. 28
·期 3
·1228
·
IF 4.6
Tong Wu,Wanchao Hou,Chunming Liu,Sainan Li,Yuchi Zhang
Poria cocos (P. cocos)is a traditional Chinese medicinal product with the same origin as medicine and food. It has diuretic, anti-inflammatory and liver protection properties, and has been widely used in a Chinese medicine in the treatment of Alzheimer’s disease (AD). This study was conducted to explore the activity screening, isolation of acetylcholinesterase inhibitors (AChEIs), and in vitro inhibiting effect ofP. cocos. The aim was to develop a new extraction process optimization method based on the Matlab genetic algorithm combined with a traditional orthogonal experiment. Moreover, bio−affinity ultrafiltration combined with molecular docking was used to screen and evaluate the activity of the AChEIs, which were subsequently isolated and purified using high-speed counter−current chromatography (HSCCC) and semi−preparative high-performance liquid chromatography (semi−preparative HPLC). The change in acetylcholinesterase (AChE) activity was tested using an enzymatic reaction kinetics experiment to reflect the inhibitory effect of active compounds on AChE and explore its mechanism of action. Five potential AChEIs were screened via bio−affinity ultrafiltration. Molecular docking results showed that they had good binding affinity for the active site of AChE. Meanwhile, the five active compounds had reversible inhibitory effects on AChE: Polyporenic acid C and Tumulosic acid were non-competitive inhibitors; 3−Epidehydrotumulosic acid was a mixed inhibitor; and Pachymic acid and Dehydrotrametenolic acid were competitive inhibitors. This study provided a basis for the comprehensive utilization ofP. cocosand drug development for the treatment of AD.Keywords:Poria cocos;acetylcholinesterase inhibitors;molecular docking technique;enzymatic reactions kinetics;counter-current chromatography;semi-preparative high−performance liquid chromatography
研究领域:
药理学
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药物化学
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中药学
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生物化学
✓ 已验证
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）