FOOD CHEMISTRY
·
2024
·
IF 8.5
Huihui Li,Zhuangwei Zhang,Jin Chen,Mengchu Sun,Hongjin Tang
This study aimed to elucidate how Cu 2+ influences the interaction between catechins and zein using multi-spectral and molecular modeling techniques. As a result, UV–vis spectra revealed characteristic changes, indicating chelation between catechins and Cu 2+ at a 1:1 M ratio. Fluorescence spectra further confirmed interaction through a static quenching mechanism between catechins/catechin-Cu 2+ complexes and zein. Catechins induced changes in the microenvironment and hydrophobicity surrounding the binding site of zein, whereas Cu 2+ had minimal impact on these aspects. CD spectra underscored catechins' role in altering zein's secondary structure conformation, alongside Cu 2+ . Various types of interactions (hydrophobic, hydrogen bonding, electrostatic, and van der Waals) contributed to the binding of catechins/catechin-Cu 2+ complexes with zein. Molecular modeling elucidated key residues and binding conformations, highlighting the significance of hydrophobic interactions and hydrogen bonding in their association. These findings not only deepen our understanding of catechin-Cu 2+ -zein interactions but also underscore their potential applications in the food industry.
研究领域:
食品科学
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生物化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CONTROLLED RELEASE
·
2016
·
IF 7.441
Wenting Song,Peng Quan,Shanshan Li,Chao Liu,Siji Lv,Yongshan Zhao,Liang Fang
In patches, a drug must release from patches prior to its percutaneous absorption. Chemical enhancers have been used for several decades, but their roles in drug release from patches are poorly understood. In this work, the roles of chemical enhancers in bisoprolol tartrate (BSP-T) release from patches were probed in vitro and in vivo. More importantly, an innovative mechanism insight of chemical enhancers in drug release process was provided at molecular level. FT-IR spectroscopy and molecular modeling were employed to investigate the influence of chemical enhancers on drug-adhesive interaction. The results showed chemical enhancers like Span 80 , which had a strong ability forming hydrogen bonds , could decrease drug-adhesive interaction leading to the release of drug from adhesive of patches. Thermal analysis was conducted to research the influence of chemical enhancers on the thermodynamic properties of patch system. It showed that chemical enhancers promoted the formation of free volume of adhesive, which facilitated drug release process. By contrast, the influence on the thermodynamic properties of BSP-T was less effective in influencing BSP-T release process. In conclusion, chemical enhancers played an important role in facilitating BSP-T release from the adhesive DURO-TAK® 87-2287 of patches by decreasing drug-adhesive interaction and promoting the formation of free volume of adhesive. This work may be an important step in understanding the important roles of chemical enhancers in drug release process.
研究领域:
药剂学
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生物医学工程
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药物化学
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DOI
高影响因子
MOLECULAR BIOLOGY REPORTS
·
2014
·Vol. 41
·期 5
·3381-3391
·
IF 1.958
Wang Langhong,Zhang Guowen,Wang Yaping
Allura red (AR) is a widely used colorant in food industry, but may have a potential security risk. In this study, the properties of interaction between AR and human serum albumin (HSA) in vitro were determined by fluorescence, UV–Vis absorption and circular dichroism (CD) spectroscopy combining with multivariate curve resolution–alternating least squares (MCR–ALS) chemometrics and molecular modeling approaches. An expanded UV–Vis data matrix was resolved by MCR–ALS method, and the concentration profiles and pure spectra for the three reaction components (AR, HSA, and AR–HSA complex) of the system were then successfully obtained to evaluate the progress interaction of AR with HSA. The calculated thermodynamic parameters indicated that hydrogen binding and hydrophobic interactions played major roles in the binding process, and the interaction induced a decrease in the protein surface hydrophobicity. The competitive experiments revealed that AR mainly located in Sudlow’s site I of HSA, and this result was further supported by molecular modeling studies. Analysis of CD spectra found that the addition of AR induced the conformational changes of HSA. This study have provided new insight into the mechanism of interaction between AR and HSA.
研究领域:
食品科学
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生物化学
·
药物化学
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DOI
PubMed
高影响因子
Molecular Catalysis
·
2022
·
IF 5.089
Yunjian Ma,Hongjing Liang,Zexin Zhao,Bin Wu,Dongming Lan,Frank Hollmann,Yonghua Wang
Unspecific peroxygenases (UPOs, EC 1.11.2.1) are promising oxyfunctionalization catalysts because of their unique stereoselectivity. However, so far only a few UPOs have been reported. In this study, gene mining was used to identify a gene from Galerina marginata that coded for a novel UPO ( Gma UPO). Gma UPO was expressed in Pichia pastoris X-33 by scale-up fermentation (the UPO activity of the culture supernatant was 118 U/L). Gma UPO exhibited a molecular weight of 40 kDa and exhibited highest activity at 35°C and pH 9, respectively. Furthermore, Gma UPO was demonstrated to catalyze the epoxidation, sulfoxidation, and hydroxylation of common substrates, particularly fatty acids such as tridecanoic acid. The molecular basis for Gma UPO regioselectivity for fatty acid hydroxylation was explored by molecular modelling. The regioselectivity was mostly governed by the architecture of the enzyme's active site.
研究领域:
生物化学
·
酶工程
·
微生物学
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DOI
高影响因子
DRUG DEVELOPMENT AND INDUSTRIAL PHARMACY
·
2020
·
IF 2.365
Jie Liu,Liang Fang,Chao Liu
Objective: This study was to clarify the molecular mechanism of viscoelastic performance variations of pressure-sensitive adhesive (PSA) with the addition of drugs by FT-IR spectroscopy and molecular modeling.Significance: Viscoelastic performance of PSA was frequently changed by the addition of drugs in drug-in-adhesive (DIA) patches. It may cause decrease of the physical stability and drug bio-adhesion issues for the development of DIA patch. But, the molecular details of drug–PSA interaction are not clarified.Methods: Model drugs including propranolol (PRO), oxybutynin (OXY), and escitalopram were added into patch with hydroxyl PSA (10%, w/w). Rheological study and thermal analysis were used to characterize the viscoelastic performance and free volume of PSA, respectively. 1H NMR was used to determine the quantity of hydroxyl group in the PSA. FT-IR study and molecular modeling were conducted to describe the types and interaction sites between drug and PSA molecule.Results: The results demonstrated that PRO interacted with –OH and –COOR groups of PSA, which interrupted the interaction between the PSA molecules, resulting in a plasticizing phenomenon of PSA. Escitalopram mainly interacted with –OH of PSA and decreased the rigidity of the drug-loaded PSA only in the high-frequency region. No obvious interaction was found between OXY and PSA, and the viscoelastic performance of PSA did not change significantly.Conclusion: The present study described the molecular mechanism of viscoelastic performance variation, especially the plasticizing effect. These results were essential for the design and development of transdermal patches from the viewpoint of viscoelastic performance.
研究领域:
药剂学
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材料科学
·
生物医学工程
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产品关联
DOI
PubMed
高影响因子
CRYSTENGCOMM
·
2018
·Vol. 20
·期 18
·2499-2510
·
IF 3.304
Xinmeng Tong,Junjie Kang,Jinli Zhang,Xin Jia,Wei Li
A series of functional terminals were designed to interact with the flexible loop residues of lysozymes, aiming to produce quality protein crystals via intensified heterogeneous nucleation. On the acetamidophenyl (S-PhAc) terminals, the obtained lysozyme crystals have the largest modal size of about 270 μm. The in situ liquid-cell AFM images reflect the fact that the particle aggregation rate is greatly associated with the functional terminals at the beginning of crystallization, i.e., the fast rate is achieved as 0.088 ± 0.004 nm s−1 on S-PhAc, much higher than that on commercial siliconized square cover slides (0.025 ± 0.005 nm s−1). Combining the crystallization results with molecular modeling, it is indicated that the stronger the interactions between lysozyme loop residues and the functional terminals, the more easily the heterogeneous nucleation occurs. It is suggested that designing functional terminals targeting the feature loop residues of proteins would be a promising route to modulate protein crystallization at the early stage.
研究领域:
生物化学
·
材料科学
·
结晶学
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DOI
高影响因子
SEPARATION AND PURIFICATION TECHNOLOGY
·
2020
·
IF 5.774
Jian Ke,Ke Yang,Xiaoping Bai,Huan Luo,Yibing Ji,Jianqiu Chen
Chiral polyester composite membranes were fabricated by covalently bonding cyclodextrins with the commercial cellulose acetate membranes (CAM) using trimesoyl chloride (TMC) as cross-linking agent. β-cyclodextrin (β-CD) and its derivative (Hydroxypropyl-β-cyclodextrin, HP-β-CD) were employed as chiral selectors. Enantiomeric resolution and SEM result confirmed the successful chemical modification of CAM. The effect of modification conditions (e.g. reaction temperature, solution concentration of TMC and organic additives) on the enantioseparation of membranes modified using interfacial polymerization method was then studied by using (DL)-tryptophan ((DL)-Trp) as model chiral drug. Under optimal preparation conditions, enantiomeric excess value ( ee ) of 7.01 ± 0.41% toward ( RS )-warfarin and ( ee ) of 6.74 ± 1.00% toward ( RS )-nefopam were achieved. In addition, the mechanism of chiral recognition was demonstrated using molecular modeling with AutoDock.
研究领域:
材料科学
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药物化学
·
生物医学工程
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DOI
高影响因子
EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
·
2019
·
IF 3.532
Chao Liu,Nabil Farah,Wei Weng,Baixin Jiao,Meiyue Shen,Liang Fang
Permeation enhancer strategy is used to develop Benzoylaconitine (BA) of high molecular weight (603.7 Da) into transdermal patch . The present study was to achieve a patch with good analgesic and anti-inflammatory effects and investigate the relationship between physicochemical parameters of enhancers and enhancement strength. In vitro skin permeation study was used to evaluate the effect of enhancers, and correlation study was conducted to clarify the relationship between physicochemical parameters of enhancer and permeation amount. The enhancement molecular mechanism was characterized using FT-IR and molecular modeling. Finally, pharmacodynamic effect of BA patch was evaluated with analgesic and anti-inflammatory assessment. The correlation analysis indicated that the optimized patch containing permeation enhancer Plurol® Oleique CC497 with high surface tension (43.0 dyne/m), demonstrated the strongest skin permeation amount of 5.50 ± 0.21 μg/cm 2 . According to the FT-IR and molecular modeling study, the enhancer with high surface tension demonstrated maximum interaction strength ( E mix = −9.20 kcal/mol) with skin lipid and affected the skin protein region, which strongly disturbed skin lipid arrangement according to the results of ATR-FTIR study (wavenumber variation of ν as CH2 of skin lipid > 2.00 cm −1 ) and molecular modeling (Cohesive Energy Density of skin lipid bilayer = 1.04E + 08 kcal/mol). It was indicated that only based on sufficient interaction strength and disturbing of both lipophilic and hydrophilic area of stratum corneum, permeation enhancer was able to demonstrated great permeation enhancement effect. Finally, BA transdermal patch was developed and showed excellent analgesic and anti-inflammatory effect, which was a potential preparation for the treatment of inflammatory pain .
研究领域:
药理学
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药物递送系统
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生物医学工程
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DOI
高影响因子
FOOD CHEMISTRY
·
2019
·
IF 5.399
Sheng Geng,Zhaojing Jiang,Hanjun Ma,Yu Wang,Benguo Liu,Guizhao Liang
In this study, the quantitative structure-affinity relationship of 28 flavonoids with bovine β-lactoglobulin (β-lg) was investigated based on experimental and theoretical methods. The binding constants ( K a ) of these flavonoids with β-lg were systematically compared by spectrofluorimetry, and a multivariate linear model ( R 2 = 0.8769, Q 2 = 0.7963) was established that could explain the effect of the structure parameters of flavonoids on their affinity (lg K a ) for β-lg. Then, the underlying interaction mechanism was further clarified with myricetin and baicalin as representative flavonoids. Thermodynamic analysis showed that hydrogen bonds and van der Waals force played the main roles in maintaining the complexes, which was consistent with the independent gradient model (IGM) and the MM/PBSA binding free energy results. The redshift of the maximum emission peak of tryptophan residues in the synchronous fluorescence was attributed to the interaction of myricetin or baicalin with Trp19 of β-lg, according to the root mean square fluctuation (RMSF) results.
研究领域:
生物化学
·
分子生物学
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DOI
高影响因子
CHEMOSPHERE
·
2018
·
IF 4.427
Junjie Ao,Jiaping Gu,Tao Yuan,Dan Li,Yuning Ma,Zhemin Shen
A highly selective sample cleanup method using molecularly imprinted polymers (MIP) was developed for the enrichment of domoic acid (DA, an amnesic shellfish toxin) from both seawater and shellfish samples. Molecular modelling was firstly applied to screening a suitable functional monomer and optimize the polymer preparation. Theoretical results were in a good agreement with those of the experimental studies. MIP was prepared by precipitation polymerization using 1, 3, 5-pentanetricarboxylic acid and 2-(Trifluoromethyl)acrylic acid as the template molecule and functional monomer, respectively. The morphology and molecular structure of MIP were revealed by scanning electron microscope (SEM) and fourier transform infrared spectroscopy (FTIR), respectively. The obtained MIP showed high affinity and selectivity for DA with binding site numbers of 0.875 mg g −1 and an average association constant of 0.219 L mg −1 evaluated by adsorption experiments. The developed molecularly imprinted solid-phase extraction (MISPE) column achieved satisfied adsorption rate (99.2%) and recovery (71.2%) with relative standard deviation (RSD) less than 1.0%, which is more stable and precise than the C 18 , SAX, and HLB columns. Finally, the determination method for DA in both seawater and shellfish samples was then successfully established and validated using MISPE coupled with high-performance liquid chromatography-ultraviolet detection (HPLC-UV). The method limit of detection was 20 μg L −1 and 50 μg kg −1 for seawater and shellfish, respectively. This study demonstrates that molecular modelling is a useful tool to screening functional monomer and optimize polymer preparation. It provides an innovative polymer for trace DA monitoring in both seawater and shellfish.
研究领域:
分析化学
·
环境科学
·
海洋生物学
·
毒理学
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产品关联
DOI
PubMed
高影响因子
TALANTA
·
2024
·
IF 5.6
Yongjing Liu,Dongting Huang,Chenxi Zhuo,Min Guo,Lirong Chen,Xiaofen Chen,Hua Li,Wei Xu
A series of supramolecular deep eutectic solvents (SURPADESs) consisting of β -cyclodextrin ( β -CDs) ( β -CD, HP- β -CD, M- β -CD) and l -lactic acid were synthesized and employed as chiral selector to investigate their chiral selectivity in capillary electrophoresis. Key elements influencing the separation efficiency, such as the ratio of HBA/HBD of SUPRADESs, the concentration of SUPRADESs, and buffer pH were thoroughly examined and deliberated upon. Under the optimum enantioseparation conditions, three SUPRADESs systems showed markedly enhanced chiral separation of model chiral drugs, in comparison with single CDs and dual chiral selectors composed by adding its two constituents CDs and l -lactic acid separately. Additionally, the Benesi-Hildebrand plot was employed to determine the binding constant for the inclusion complexes, and molecular modeling was used to explore the mechanisms behind the increased chiral separations in SUPRADESs. Results demonstrated that SUPRADESs exhibit significantly improved chiral selectivity efficiency by enhancing the host-guest encapsulation of the constituent β -CDs, which is attributed to the increased hydrogen bonding and hydrophobic interactions between chiral analytes and β -CDs and HBD of SUPRADESs. This work provides a possibility for SUPRADESs to be used as chiral selection in CE.
研究领域:
分析化学
·
色谱学
·
药学
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产品关联
DOI
PubMed
高影响因子
BIORESOURCE TECHNOLOGY
·
2024
·
IF 9.7
Shuo Zou,Jiena Chen,Yee-Ying Lee,Yong Wang,Zhen Zhang
Partial acylglycerols are valued for their emulsifying and stabilizing properties, yet precise green synthesis remains challenging due to low yield and selectivity. This study aimed to elucidate the “lipase selectivity-substrate structure-product composition” relationship to enhance the yield of targeted partial acylglycerol. The results showed that lipase exhibited a greater selectivity towards fatty acids with shorter chain lengths and higher unsaturation. Hydroxyl donors also affected the esterification process, with the enzyme-acyl complex exhibiting selectivity towards hydroxyl donors as follows: glycerol > monoacylglycerol > diacylglycerol. Substrate ratio significantly influenced enzymatic reactions; a 10:1 ratio favored triacylglycerol formation (>80 %), while a 1:1 ratio produced > 90 % partial acylglycerols. Molecular docking simulations revealed that substrates primarily interacted with lipase through hydrogen bonding and hydrophobic interactions. A comprehensive understanding of lipase selectivity patterns could facilitate the design of more efficient reaction systems, enabling the conversion of basic lipid resources into desired high value-added products.
研究领域:
生物化学
·
生物催化
·
绿色化学
·
分子生物学
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产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）