MACROMOLECULES
·
2021
·
IF 5.985
Yongsheng Luo,Chu Wang,Ai-Ping Pang,Xiang Zhang,Dayang Wang,Xiaolin Lu
The interfacial molecular structures of polyelectrolyte brushes grafted on solid substrates are generally influenced by the electrostatic interaction and osmotic pressure. Although the hydrated structures of the strong polyelectrolyte brushes are considered less sensitive to salts present in the surrounding environment at low concentrations, the salts may still influence the distribution of polyelectrolyte counterions and interfacial network structures of water molecules nearby, thereby being correlated to the dissociation of the polyelectrolyte chain segments bound on solid substrates and the entire chain conformation. In this study, sum-frequency generation (SFG) vibrational spectroscopy and coarse-grained molecular dynamics (MD) simulation are combined to investigate the interfacial molecular structures of a strong polyelectrolyte, polystyrene sulfonate (PSS), grafted on silica substrates. The dynamic responses of the OH stretching signals of the interfacial water for the PSS brushes in low-concentration salt solutions bearing monovalent (Na+ and K+), divalent (Ca2+), and trivalent (Y3+) cations are monitored via a connected SFG/microfluidic chip system. First, the salts enhanced the ordering of interfacial water structures irrespective of the nature of cations, reflecting the enlarged electric potential owing to the diffusion of ions and the dissociation of the PSS segments near the solid substrate. Second, the dynamics to reach the final interfacial structural equilibrium appears to be dependent on the type of cations, showing a two-step process and thus presenting evidence for the initial ion diffusion and subsequent dissociation of the chain segments near the substrate wall. Meanwhile, it was found that divalent and trivalent cations caused electrostatic bridging among the polyelectrolyte brush segments, leading to a more disordered chain conformation. We therefore believe that this report provides a fundamental understanding of the interfacial structural and structural transition features with respect to the polyelectrolyte brushes at the molecular level.
研究领域:
材料科学
·
表面化学
·
物理化学
·
高分子科学
✓ 已验证
产品关联
DOI
高影响因子
MEDICINAL CHEMISTRY RESEARCH
·
2018
·Vol. 28
·期 2
·133-142
·
IF 1.607
Feng Yu,Teng Xingxing,Gu Jinhua,Yu Bangwei,Luo Yan,Ye Lianbao
In the previous research, our group designed and synthesized 2,3,4,5-tetrahydro-1 H -pyrido-[4,3-b] indoles, which showed high anti-tumor activity. In this study, a series of novel 2,3,4,5-tetrahydro-1 H -pyrido-[4,3-b] indole derivatives were designed by introducing an alkyl or aralkyl and a sulfonyl group, which are considered as the pharmacophores of some antitumor drugs based on the combination principles, and synthesized. The antiproliferative activity of all the target compounds were evaluated against Hela, A549, HepG2, and MCF-7 cell lines using the MTT assay in vitro. The results were represented by IC 50 values. All compounds showed moderate to excellent antiproliferative activity with IC 50 values between 0 μM and 100 μM against cancer cells. The proliferations of Hela, A549, HepG2, and MCF-7 cell lines were inhibited in a dose-dependent manner, and the cytolytic activity was markedly inhibited at the same time. The IC 50 values of intermediate 3 inhibited against Hela, A549, HepG2, and MCF-7 cell lines were 52.75, 50.30, 60.31, and 54.39 μM, respectively, which were higher than the new compounds that we expected. The compounds 4a – 4d bearing sulfonyl, substituted by electron donating group, showed moderate to significant antiproliferative activity, in which compound 4c was the best with the IC 50 values of 13.71, 9.42, 15.06, and 14.77 μM, and these results suggested that the introduction of sulfonyl could increase the antiproliferative activity of 2,3,4,5-tetrahydro-1 H -pyrido-[4,3-b]indole. Compounds 4e – 4g bearing alkyl, phenyl, and arylated alkyl produced good antiproliferative activity and the IC 50 value of 4 g was lower than 30 μM. The target compounds were more potent against A549 compared to the other three cell lines. Molecular docking studies revealed the binding orientations of all the synthesized compounds in the active site of c-Met. Moreover, molecular dynamics simulations have been performed to evaluate the binding stabilities between the synthesized compounds and their receptors.
研究领域:
药物化学
·
肿瘤学
·
计算生物学
✓ 已验证
DOI
高影响因子
Journal of Materials Chemistry C
·
2020
·Vol. 9
·期 3
·1051-1061
·
IF 7.059
Qihuang Deng,Binghe Chen,Maolin Bo,Yefeng Feng,Yuehao Huang,Junquan Zhou
A high dielectric constant and electric breakdown strength are desired in high-energy-density polymer/ceramic composites. Ultrahigh interface leakage conduction between polymer and carbon nanotubes (CNTs) hinders the development of CNT-filled composite dielectrics. In this work, composite dielectrics bearing V2C MXene-CNT hybrid-particles were fabricated. Environment-friendly polyvinyl alcohol (PVA) was employed as the matrix. Interface polarization between PVA and ceramics improved the dielectric constant of composites. A switchboard micro-structure was obtained in the hybrid-ceramic consisting of layered V2C and thread-like single-walled carbon nanotubes (SWCNTs). This micro-structure led to adsorption-migration of fluorine from V2C to CNTs, triggering Coulomb-blockade zones at CNT surfaces supported by first-principles molecular-dynamics calculations. Interface leakage conduction between CNTs and PVA was depressed by quick-slow-quick (QSQ) electron transmission of CNTs. Compared to PVA/CNT composites, PVA/V2C–CNT composites exhibited a favorable high dielectric constant, strongly depressed low dielectric loss and conductivity, and elevated high breakdown strength. The ternary composite with 5 wt% hybrid-ceramic showed a dielectric constant of ∼232 (122 times that of PVA) and a dielectric loss of ∼0.2 (1.4 times that of PVA) at 100 Hz, as well as a breakdown strength of ∼35 MV m−1 (60% of that of PVA). A balance of high dielectric constant and breakdown strength was achieved in the ternary system. This work might enable large-scale preparation of high-performance composite dielectrics.
研究领域:
材料科学
·
物理学
✓ 已验证
产品关联
DOI
高影响因子
Food Frontiers
·
2026
·Vol. 7
·期 3
·e70274
·
IF 6.3
Shanshan Zhang,Jun Wu,Renjie Niu,Qian Zhou,Mingfu Wang
Stilbenes are bioactive phytochemicals with notable health benefits, yet their extraction is hindered by hydrophobicity and reliance on toxic solvents. This study introduces a green, sustainable approach for stilbene extraction using hydrophilic natural deep eutectic solvents (NADES), with cajaninstilbene acid (CSA) from pigeon pea ( Cajanus cajan ) as the model compound. After screening, the optimal NADES and ultrasound-assisted extraction conditions were identified, achieving a predicted CSA yield of 0.832 mg/g. The method demonstrated excellent reusability and sustainability. Spectroscopic analyses (ATR-FTIR, 1 H NMR, 1 3 C NMR, 2D NOESY), COSMO-RS, and molecular dynamics (MD) simulations revealed that NADES-4 forms a hydrogen-bonded supramolecular structure involving betaine, glycerol, and water. MD simulations further clarified the thermodynamics and synergistic non-covalent interactions driving CSA solubilization. These findings provide mechanistic insights into NADES-based stilbene extraction and support the development of eco-friendly technologies for plant resource utilization.
✓ 已验证
DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2026
·
IF 12.5
Wei Feng,Xiaodong Chen,Jin Bai,Mo Zheng,Jinjun Guo,Congbin Jiang,Xianxian Zhang,Zongqing Bai,Wen Li
Integrating ReaxFF MD with TGA and in-situ Py-TOF-MS reveals synergistic mechanisms in co-pyrolysis of coal with HDPE, PP, and PS. • PP promotes C 5 -C 6 high-calorific gases, while PS enhances aromatics by cross-linking pathways. • PP promotes C C and C H cleavage while PS inhibits C O breaking and weakly promotes C H cleavage. • Coal/HDPE and coal/PP co-pyrolysis drive PAHs formation via Diels-Alder, alkylation, and aromatization reactions. • The polymer type critically determines the nature of the dominant reactive intermediates. Co -pyrolysis of low-rank coal and waste polymers offers a promising approach for plastic valorization while enhancing coal utilization and oil quality. In this work, the polymer types on the synergistic mechanism governing the co -pyrolysis of Zhundong low-rank coal and three typical polymers of HDPE, PP and PS were systematically investigated by integrating ReaxFF MD simulation with experiments of TG and in-situ Py-TOF-MS. It is observed that the temperatures of maximum weight loss ( T max ) follow the order of HDPE > PP > PS, consistently reproduced across three methods. PP addition promotes C 5 -C 6 high-caloric-value gases via long-chain cleavage while inhibiting the MAHs production. In contrast, PS facilitates phenolic hydroxyl removal from coal, promoting aromatic products. PS preferentially enhances light tar yield from 17.81% to 22.14%, whereas HDPE suppresses heavy tar yields from 39.90% to 35.56%. The ReaxFF MD simulation results further demonstrate the underlying molecular-scale mechanisms that are hardly accessible by experiments. HDPE and PP inhibit C O bond formation while promoting C H bond breaking during the co-pyrolysis. PP exhibits the strongest promotion of C-C/ C H cleavage, whereas PS shows the weakest effect on C H dissociation. During coal/HDPE and coal/PP co-pyrolysis, the formation of PAHs is promoted through Diels-Alder, alkylation and aromatization reactions. For coal/PS, the phenyl-alkyl radicals from PS combine with light tar, heavy tar, and char intermediates from coal to form cross-linked intermediates, facilitating cleavage of α -C ar -C al , β -C al -C al , and C ar -O bonds toward aromatics. The integrated strategy provides a comprehensive perspective for understanding co-pyrolysis mechanisms in other solid fuels and waste treatments. Download: Download high-res image (87KB) Download: Download full-size image
✓ 已验证
DOI
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2023
·
IF 8.2
Qiuyang Huang,Xiaoling Zang,Zhiwei Zhang,Hang Yu,Baoyan Ding,Zhuangzhuang Li,Simin Cheng,Xin Zhang,Mustafa R.K. Ali,Xue Qiu,Zhihua Lv
The discovery of new anti-cancer drugs targeting the PD-1/PD-L1 pathway has been a research hotspot in recent years. In this study, biological affinity ultrafiltration (BAU), UPLC-HRMS, molecular dynamic (MD) simulations and molecular docking methods were applied to search for endogenous active compounds that can inhibit the binding of PD-L1 to PD-1. We screened dozens of potential cancer related endogenous compounds. Surprisingly, cyclic adenosine monophosphate (cAMP) was found to have a direct inhibitory effect on the PD-1/PD-L1 binding with an in vitro IC 50 value of about 36.4 ± 9.3 μM determined by homogeneous time-resolved fluorescence (HTRF) assay. cAMP could recover the proliferation of Jurkat T cells co-cultured with DU-145 cells and may suppress PD-L1 expression of DU-145 cells. cAMP was demonstrated to bind and induce PD-L1 dimerization by FRET assay, and also predicted by MD simulations and molecular docking. The finding of cAMP as a potential inhibitor directly targeting the PD-1/PD-L1 interaction could advance our understanding of the activity of endogenous compounds regulating PD-L1.
研究领域:
肿瘤学
·
药理学
·
分子生物学
·
细胞生物学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FUEL
·
2022
·
IF 8.035
Xicheng Bao,Yaowen Xing,Qinshan Liu,Jincheng Liu,Shiqi Dai,Xiahui Gui,Jihui Li,Zili Yang
Polar and compound collectors are current research hotspots in the field of low-rank coal (LRC) flotation. However, most studies only focus on the collecting ability of collectors while ignoring its selectivity. This study presents the design for a novel high-efficiency ternary compound collector (oleic acid (OA), methyl oleate (MO) and diesel) with great selectivity, strong collecting and spreading ability for Sujiagou LRC. In comparison to diesel, the clean coal yield is increased by 41.40%, and its ash content is reduced by 0.91% at optimal dosage of 2000 g/t. And we propose some new insights on the mechanism of ternary compound collector through density functional theory (DFT) calculations, focused beam reflectance measurement (FBRM), and molecular dynamics (MD) simulations. OA has the strongest collecting ability with the shortest adsorption distance and smallest frontier orbital gap, which ensures the flotation efficiency and collecting ability of ternary compound collector. The great selectivity of ternary compound collector owing to these two reasons: MO adsorbs more strongly on the LRC surface through the flat-lying adsorption at the junction of hydrophilic and hydrophobic parts; the “wasteful adsorption” on the gangue surface is prevented as the nonpolar parts of ternary compound collector attract polar collectors. Finally, a firm oil film with strong spreading ability is formed on the LRC surface, which can achieve a spread across the hydrophilic area even without the adsorption of polar collectors. The synergistic adsorption not only improves the collecting ability of the ternary compound collector but also ensures its selectivity.
研究领域:
化学工程
·
材料科学
·
环境科学
·
矿业工程
✓ 已验证
产品关联
DOI
高影响因子
SOLAR ENERGY MATERIALS AND SOLAR CELLS
·
2025
·
IF 6.3
Haitao Zhang,Hailong Kang,Shuang Ma,Qirong Yang,Youping Li,Chenxuan Yan,Xinsong Wang,Yong Dong
Composite chloride salts have become molten salt heat storage materials with high development potential due to their excellent heat storage performance. Since chloride salts are prone to leakage, they need to be adsorbed onto porous materials to prepare composite phase change materials (CPCMs). Changes in the pore size of porous materials will lead to changes in the scale of chloride salts. Currently, there is little research on the impact of scale variation on the thermophysical and phase change characteristics of composite chloride salts, and the underlying mechanisms are not yet clear. With the ZnCl 2 -NaCl-KCl (3:1:1 mol%) eutectic salt as the phase change material (PCM), this study integrates molecular dynamics (MD) simulation with an experimental approach to investigate the impact of scale on the thermophysical properties and phase change properties of CPCM. The inherent influence mechanism of scale effect is analyzed from a microscopic perspective. The results indicate that as the scale increases, the interaction energy between molecules within the system gradually increases, and the system structure becomes more compact. The thermal conductivity first increases and then decreases, reaching a maximum of 0.45 W/(m·K) at 8 nm; the volumetric thermal expansion coefficient gradually decreases. As the scale increases from 3 nm to 15 nm, the melting temperature rises by 8.1 %, while the solidification temperature decreases by 1.73 %, resulting in a significant increase in the degree of supercooling. The latent heat gradually increases with scale, which is consistent with the coordination number.
CAS / MDL:
研究领域:
材料科学
·
热能工程
·
储能技术
·
分子动力学模拟
✓ 已验证
产品关联
DOI
高影响因子
MICROCHEMICAL JOURNAL
·
2021
·
IF 4.821
Xiaojie Song,Man-Man Lv,Qi-Yan Lv,Hui-Fang Cui,Jing Fu,Yu-Yang Huo
A novel and sensitive Helicobacter pylori assay strategy based on linear isothermal amplification reaction (LIAR) and DNAzymes catalyzed DNA sensor was developed. A 17 nt target DNA (tDNA) specific in the H. pylori genome was selected and used as primer in the LIAR. A template DNA was designed to produce an amplicon with Mg 2+ -dependent and RNA-cleaving DNAzyme (Md-Dz) activity. The amplicon (i.e. Md-Dz) was then detected with the DNA sensor. The DNA sensor was fabricated simply through immobilization of a hairpin DNA that contains both Md-Dz substrate and G-quadruplex DNAzyme (Gq-Dz), on gold electrodes. The Gq-Dz possesses peroxidase activity, catalyzing the electro-redox of the electrochemical signal probe hydroquinon. The LIAR, Md-Dz catalytic reaction, and DNA sensor fabrication and detection processes were characterized and optimized. The LIAR amplification efficiency is as high as ~5 × 10 5 fold, and the assay strategy is very sensitive, selective and repetitive. The differential pulse voltammetry (DPV) detection signals linearly correlate to the logarithmic tDNA concentration in the range of 0.1–10,000 fM, with a limit of detection (LOD) of 34 aM. The detection linear range for H. pylori genomic DNA is 2.1–67.2 pg, with an LOD of 1.3 pg . Muted DNA sequences and other pathogenic bacteria did not result in interferences. In addition, the DNA sensor is very stable in storage. More importantly, the DNA sensor and the assay strategy could be universally applicable to detect any biological sample and short DNA sequence of interests.
研究领域:
生物化学
·
分析化学
·
分子生物学
·
生物技术
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2022
·
IF 5.895
Huibing Chi,Yilian Wang,Bingjie Xia,Yawen Zhou,Zhaoxin Lu,Fengxia Lu,Ping Zhu
l-Asparaginase has gained much attention for effectively treating acute lymphoblastic leukemia (ALL) and mitigating carcinogenic acrylamide in fried foods. Due to high-dose dependence for clinical treatment and low mitigation efficiency for thermal food processes caused by poor thermal stability, a method to achieve thermostable l-asparaginase has become a critical bottleneck. In this study, a rational design including free energy combined with structural and conservative analyses was applied to engineer the thermostability of l-asparaginase from Bacillus licheniformis (BlAsnase). Two enhanced thermostability mutants D172W and E207A were screened out by site-directed saturation mutagenesis. The double mutant D172W/E207A exhibited highly remarkable thermostability with a 65.8-fold longer half-life at 55 °C and 5 °C higher optimum reaction temperature and melting temperature (Tm) than those of wild-type BlAsnase. Further, secondary structure, sequence, molecular dynamics (MD), and 3D-structure analysis revealed that the excellent thermostability of the mutant D172W/E207A was on account of increased hydrophobicity and decreased flexibility, highly rigid structure, hydrophobic interactions, and favorable electrostatic potential. As the first report of rationally designing l-asparaginase with improved thermostability from B. licheniformis, this study offers a facile and efficient process to improve the thermostability of l-asparaginase for industrial applications.
研究领域:
生物技术
·
酶学
·
药学
·
食品科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2024
·
IF 7.7
Xu Liu,Yuan Zhao,Cong Gao,Xiaohuan Sun,Shixin Li,Jie Han
Understanding the unique role of supramolecular chirality in nano-protein/cell interactions, as opposed to molecular chirality, is crucial for elucidating the origin of life. However, this aspect has received inadequate attention. In this study, L/D-glutamic acid-based amphiphiles (L/D-GluC16), which possess molecular chirality, were synthesized. Additionally, through the manipulation of solvent effects, left/right-handed helical nanofibers ( M / P -GluC16), endowed with supramolecular chirality, were assembled from L/D-GluC16. With the aid of molecular dynamics (MD) simulations, the interaction between M / P -GluC16, L/D-GluC16, and a model protein (bovine serum albumin, BSA) was investigated at the thermodynamic and spatial orientational levels. Combined with the experimental result of protein adsorption efficiency, a more favorable chirality-dependent binding of M / P -GluC16 to protein compared to L/D-GluC16 was confirmed. Furthermore, driven by the binding-induced conformational changes and subsequent functional disruptions of proteins, M / P -GluC16 exhibited a greater chirality-specific cancer cell inhibitory efficacy compared to L/D-GluC16, highlighting the more significant impact of supramolecular chirality on nano-protein/cell interactions than molecular chirality.
研究领域:
纳米技术
·
生物物理学
·
细胞生物学
·
计算生物学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
·
2024
·
IF 7.7
Bin Ma,Jiafeng Niu,Hao Zhu,Huibing Chi,Zhaoxin Lu,Fengxia Lu,Ping Zhu
The oxidative reaction of Fusarium mycotoxin deoxynivalenol (DON) using the dehydrogenase is a desirable strategy and environmentally friendly to mitigate its toxicity. However, a critical issue for these dehydrogenases shows widespread substrate promiscuity. In this study, we conducted pocket reshaping of Devosia strain A6-243 pyrroloquinoline quinone (PQQ)-dependent dehydrogenase (DADH) on the basis of protein structure and kinetic analysis of substrate libraries to improve preference for particular substrate DON (10a). The variant presented an increased preference for substrate 10a and enhanced catalytic efficiency. A 4.7-fold increase in preference for substrate 10a was observed. Kinetic profiling and molecular dynamics (MD) simulations provided insights into the enhanced substrate specificity and activity. Moreover, the variant exhibited stronger conversion of substrate 10a to 3-keto-DON compared to the wild DADH. Overall, this study provides a feasible protocol for the redesign of PQQ-dependent dehydrogenases with favourable substrate specificity and catalytic activity, which is desperately needed for DON antidote development.
研究领域:
生物技术
·
酶学
·
毒理学
·
分子生物学
✓ 已验证
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）