CHEMOSPHERE
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2023
·
IF 8.8
Jin Jie Li,Ya Xin Yue,Sheng Jie Shi,Jun Zeng Xue
Halogenated aromatic disinfection by-products (DBPs) are a new type of DBPs that have been detected in various water bodies. Previous studies have shown that most of them can induce in vivo toxicity in aquatic organisms. In this study, in order to further investigate the toxic effects and mechanisms of aromatic DBPs, the toxicity and ecological risks of 10 halogenated aromatic DBPs were assessed using the model organism zebrafish. It was found that the toxicity of DBPs was related to the number, type, and position of halogen and the type of substituent, and the 24 h-toxicity value of DBPs in this experiment could replace their 96 h-toxicity value to reduce the test time and save the test cost. Halogenated phenol and halogenated nitrophenol were more toxic, but the current ecological risks of DBPs were relatively low. In addition, the toxicity mechanism of DBPs was analyzed based on molecular docking and quantitative structure-activity relationship (QSAR) models. The molecular docking results showed that all 10 DBPs could bind to zebrafish's catalase (CAT), cytochrome P450 (CYP450), p53, and acetylcholinesterase (AChE), thereby affecting their normal life activities. QSAR models indicated that the toxicity of halogenated aromatic DBPs to zebrafish mainly depended on their hydrophobicity (log D), the interaction with CAT (E CAT ), and hydrogen bonding acidity (A).
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ENVIRONMENTAL SCIENCE & TECHNOLOGY
·
2019
·
IF 7.149
Yu Lei,Shuangshuang Cheng,Na Luo,Xin Yang,Taicheng An
Cl• and Cl2•– radicals contribute to the degradation of trace organic contaminants (TrOCs) such as pharmaceutical and personal care products and endocrine-disrupting chemicals. However, little is known about their reaction rate constants and mechanisms. In this study, the reaction rate constants of Cl• and Cl2•– with 88 target compounds were determined using laser flash photolysis. Decay kinetics, product buildup kinetics, and competition kinetics were applied to track the changes in their transient spectra. Cl• exhibited quite high reactivity toward TrOCs with reaction rate constants ranging from 3.10 × 109 to 4.08 × 1010 M–1 s–1. Cl2•– was less reactive but more selective, with reaction rate constants varying from <1 × 106 to 2.78 × 109 M–1 s–1. Three QSAR models were developed, which were capable of predicting the reaction rate constants of Cl2•– with TrOCs bearing phenol, alkoxy benzene, and aniline groups. The detection of Cl•-adducts of many TrOCs suggested that Cl• addition was an important reaction mechanism. Single electron transfer (SET) predominated in reactions of Cl• with TrOCs bearing electron-rich moieties (e.g., sulfonamides), and their cation radicals were observed. Cl• might also abstract hydrogen atoms from phenolic compounds to generate phenoxyl radicals. Moreover, Cl• could react with TrOCs through multiple pathways since more than one transient intermediate was detected simultaneously. SET was the major reaction mechanism of Cl2•– reactions with TrOCs bearing phenols, alkoxy benzenes, and anilines groups. Cl2•– was found to play an important role in TrOC degradation, though it has been often neglected in previous studies. The results improve the understanding of halogen radical-involved chemistry in TrOC degradation.
研究领域:
环境化学
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化学动力学
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物理化学
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水处理技术
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有机化学
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INTERNATIONAL DAIRY JOURNAL
·
2026
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IF 3.1
Wenxiu Zhi,Siyu Lu,Sarina Bao,Renjiao Han,Caiyun Wang,Jian He,Yinghua Zhang
Milk proteins were hydrolyzed to release xanthine oxidase inhibitory peptides. • Peptides smaller than 3 kDa showed the strongest inhibitory activities. • Six candidate peptides were synthesized and validated with in vitro assays. • Molecular docking confirmed stable binding of peptides to XO active sites. • A QSAR model accurately predicted peptide inhibitory activities against XO. This study aimed to identify and validate xanthine oxidase (XO) inhibitory peptides derived from milk proteins through an integrated experimental and computational strategy. Whey protein and casein were hydrolyzed using different proteases, and the hydrolysates were evaluated for XO inhibitory activity. Low-molecular-weight fractions (<3 kDa) exhibited the strongest inhibition, and LC-MS/MS analysis identified numerous short peptides. Six candidate peptides were selected by bioinformatics screening and molecular docking, synthesized, and subsequently verified in vitro, with TTMPLW showing the most potent inhibition (IC 50 = 3.44 mM). To further support peptide discovery, a quantitative structure-activity relationship (QSAR) model was established using 81 reported peptides and descriptor sets. The optimized model (AESNN3-RF) showed good predictive performance (R 2 = 0.87, RMSEP = 2.33 mM) and reliably reproduced experimental outcomes. This work suggests a combined workflow of enzymatic hydrolysis, peptide identification, and computational modeling, providing a framework for the discovery of natural XO inhibitors from food proteins.
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WATER RESEARCH
·
2024
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IF 11.4
Jianqiao Xu,Junyan Wei,Xinyuan Wei,Xiaolei Teng,Zunyao Wang,Ruijuan Qu
Polychlorinated biphenyls (PCBs), as a class of hydrophobic organic pollutants, are widely found in river sediments and suspended particles, and the environmental fate of different PCBs can be better understood by investigating their photochemical transformation process. In this study, the quantitative structure-activity relationship (QSAR) model between the photodegradation rate constants of 17 PCBs adsorbed on Yellow River suspended particles in water (as a typical heterogeneous photodegradation system) and the physicochemical parameters of PCBs was constructed by SPSS and machine learning. The model showed that the more hydrophobicity of the molecule, the more positive charge carried by the aromatic C atoms, and the presence of chlorine atoms adjacent to the carbon bridge could all enhance the photochemical activity of PCBs. From the combined analysis of rate constants, quenching experiments and theoretical calculations, it was revealed for the first time that in natural suspended particle containing organic matter, the higher concentration of •O 2 - and 1 O 2 in the hydrophobic zone contributed more to the more hydrophobic PCBs, while •OH in the hydrophilic zone played a major role in the degradation of the less hydrophobic PCBs. Findings of this study would deepen the understanding of the degradation mechanism of hydrophobic pollutants by active species in complex environments.
研究领域:
环境科学
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化学
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
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2012
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IF 2.823
Jun Shang,Wei-Min Wang,Yong-Hong Li,Hai-Bin Song,Zheng-Ming Li,Jian-Guo Wang
Acetohydroxyacid synthase (AHAS; EC 2.2.1.6) is an important bioactive target for the design of environmentally benign herbicides. On the basis of previous virtual screening, 50 asymmetric aryl disulfides containing [1,2,4]triazole groups were synthesized and characterized by 1H NMR, HRMS, and crystal structure. Compounds I-a, I-b, and I-p show Ki values of 1.70, 4.69, and 5.57 μM, respectively, for wild type Arabidopsis thaliana AHAS (AtAHAS) and low resistance against mutant type AtAHAS W574L. At 100 mg L–1 concentration, compounds I-a, II-a, and II-b exhibit 86.6, 81.7, and 87.5% in vivo rape root growth inhibition. CoMFA steric and electrostatic contour maps were established, and a possible binding mode was suggested from molecular docking, which provide valuable information to understand the key structural features of these disulfide compounds. To the authors' knowledge, this is the first comprehensive case suggesting that asymmetric aryl disulfides are novel AHAS inhibitors.
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APPLIED CATALYSIS B-ENVIRONMENTAL
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2023
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IF 22.1
Qianqian Ni,Xin Ke,Wenjing Qian,Zheng Yan,Jingde Luan,Wengang Liu
A single hydrothermal reaction was used to create BiOI/BiOBr composites, which demonstrated good sunlight-driven photocatalytic degradation activity of tetracycline (TC) over a broad pH range and the degradation efficiency can be stable at about 90%. Moreover,·O 2 - has been identified as the most important active ingredient in the photocatalytic system. Density functional theory (DFT) calculations were used to investigate the electron transfer mechanism of BiOX heterojunctions on a molecular scale, as well as to propose possible photocatalytic degradation mechanisms and reaction sites for tetracycline in different deprotonated forms at a wide range of pH values. The quantitative structure-activity relationship (QSAR) was also used to assess the toxicity of the intermediates. In summary, this study presents new concepts for investigating the photodegradation behavior of antibiotics throughout a wide pH range, which is predicted to be employed for surface water remediation.
研究领域:
环境科学
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材料科学
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计算化学
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ANALYTICA CHIMICA ACTA
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2018
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IF 5.123
Congmin Liu,Xiaowen Dou,Lei Zhang,Weijun Kong,Liu Wu,Yaping Duan,Meihua Yang
In the present study, molecular modeling and principle component analysis (PCA) were used to select appropriate haptens for group detection of triazine herbicides. Four new structures together with three reported triazine derivatives were chosen for the screening of immunizing and coating haptens . A total of 31 triazines coupled with a 3D-QSAR methodology were employed to investigate the relationship between antigen-antibody recognition and molecular structures, the results of which revealed that the antibodies may recognize triazines from the side of molecules with the distinguishing atom and a steric volume matching with the spatial structure of antibodies. Finally, a broad-specificity heterologous immunoassay was developed for determining 10 triazine herbicides in ginger, where the detection limits were 2.5–15.1 μg kg −1 and recoveries were 67.9–102.6%. This study may broaden insight into triazine-antibody interactions and benefit designing novel performance-enhanced antibodies. The developed immunoassay can be further used for triazine detection in other complicated matrices.
研究领域:
分析化学
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分子生物学
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环境科学
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农业化学
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RSC Advances
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2016
·Vol. 6
·期 75
·71596-71611
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IF 3.289
Chukwunonso Peter Okoli,Gregory Olufemi Adewuyi,Qian Zhang,Qingjun Guo
A solid-phase extraction (SPE), using starch based biopolymer adsorbent, coupled with high performance liquid chromatography–fluorescence/UV detectors (HPLC-FLD/UV) method was developed for the determination of 16 polycyclic aromatic hydrocarbons (PAHs) in environmental water samples. Quantitative structure activity relationship was employed for assessing the suitability of epichlorohydrin, 1,6-hexamethylene diisocyanate and 4,4-methylene diphenyl diisocyanate (MDI) based starch, β- and γ-cyclodextrin biopolymers as the SPE sorbent phases, via density functional theoretical (DFT) modeling studies. The DFT parameters showed that MDI based biopolymers exhibited the highest retention potential as the SPE sorbent. The modelled materials were synthesized, characterized and evaluated for the extraction of (PAHs). The results of the screening SPE studies were in agreement with DFT quantum predictions. MDI-starch biopolymer was therefore selected as the best SPE phase. The calibration curves of extracted PAHs were linear in the range of 0.5–50.0 μg L−1, with r2 values of >0.99. The method attained good precisions values of 6.9–26.0 and 0.4–16.6% for UV and FLD detectors respectively; and the method detection limits values of 22.9–155.3 and 0.5–24.2 ng L−1 for UV and FLD detectors respectively. The optimized method was successfully applied for the determination of 16 PAHs in real environmental water samples, and mean recoveries were predominantly >80% for tap and river water samples in both UV and FLD analysis. The values of SPE performance indicators showed that the developed biopolymer phase is better than similar studies reported in literature, and equally comparable to commercially available C18 SPE phases.
研究领域:
环境科学
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分析化学
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SEPARATION AND PURIFICATION TECHNOLOGY
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2025
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IF 9
Xintong Li,Xiaoya Li,Xin Ma,Zhanfang Cao,Hong Zhong,Shuai Wang
Manganese is a critical metal with widespread applications. The increasing demand for manganese, driven by the rapid growth of the electric vehicle and new energy sectors, has underscored the need for efficient separation and purification technologies, particularly from low-grade ores with high content of impurities. This study applies machine learning (ML) −driven quantitative structure–activity relationship (QSAR) modeling to investigate the Mn 2+ and Mg 2+ separation performance of 14 extractants. Key molecular descriptors were identified through principal component analysis and clustering heatmap method, and QSAR models were developed using ordinary least squares, nonlinear model, artificial neural network, random forest, and extreme gradient boosting (XGBoost) tree. The XGBoost model exhibited superior predictive accuracy for Mn 2+ and Mg 2+ extraction efficiencies and Mn 2+ /Mg 2+ separation selectivity. Feature importance analysis revealed that molecular properties related to hydrophilicity, electronic characteristics, and steric hindrance, as reflected by descriptors such as Clog P, OAV, Nonpolar S, VIP, Max P, and EI, play decisive roles in governing extraction efficiency and separation performance. Further NCI analysis demonstrated that the C–OH group of one α -hydroxyalkyl phosphinic acid ( α -HA) molecule forms a hydrogen bond with the C–OH group of another α -HA molecule, which likely accounts for the tendency of α -HA molecules to form dimers during solvent extraction. This interaction modulates the spatial arrangement of P–OH and P=O groups, enhancing both Mn 2+ extraction efficiency and Mn 2+ /Mg 2+ separation selectivity. These findings underscore the value of ML-driven QSAR modeling in predicting extractant performance, offering new mechanistic insights into Mn 2+ /Mg 2+ separation, and informing the development of novel extractants.
研究领域:
化学工程
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材料科学
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环境科学
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ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
·
2025
·
IF 6.1
Jianmin Sang,Kangjian Sang,Xuewei Ding,Zhengzheng Wang,Lieying Fan
Organochlorine fungicides are widely used in agriculture and personal care products for their antimicrobial properties, but growing evidence suggests they may act as endocrine disruptors. This study investigated the inhibitory effects of seven organochlorine fungicides on 3β-hydroxysteroid dehydrogenase (3β-HSD) using in vitro assays, molecular docking, and 3D-QSAR analysis. Five fungicides significantly inhibited human 3β-HSD2 in KGN cells, with dichlone (DCN) being the most potent (IC 50 = 1.97 µM). In contrast, only four fungicides affected rat 3β-HSD1, with triclosan (TCS) exhibiting the strongest inhibition (IC 50 = 19.5 µM). Both human 3β-HSD2 and rat 3β-HSD1 were inhibited in a mixed manner, leading to reduced progesterone production in KGN cells. Molecular docking revealed interactions with the enzyme's steroid-active site. Inhibitory strength correlated with lipophilicity (LogP), topological polar surface area (tPSA), and binding energy (ΔG). Pharmacophore analysis identified hydrogen bond acceptor-lipid (HBA-lipid) and hydrophobic (HY) features as critical. These findings demonstrate that organochlorine fungicides disrupt gonadal steroidogenesis by inhibiting 3β-HSD, raising concerns about their potential adverse effects on reproductive health.
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ACS ES&T Water
·
2026
·
IF 4.5
Kaiyang Chen,Weihong You,Heng Zhao,Xiaoming Peng,Min Song,Chaoqun Tan
Accurate determination of sulfate radical (SO4•–) reaction kinetics is critical for advancing contaminant degradation in water treatment processes. While SO4•–-based advanced oxidation processes exhibit high reactivity, higher than 4 order of magnitude variations in reported second-order rate constants kSO4·− for organic contaminants compromise the reliability of existing kinetic models, particularly for emerging contaminants. A high-purity SO4•– system based on the UV/persulfate system (>99.8%, with a steady-state concentration of 3.66 × 10–13 M) was developed through optimized oxygenation (8.0 mg/L DO) and radical quenching (400 mM tert-butyl alcohol) at pH 7.0. Experimental determination revealed distinct kSO4·− ranges: (2.8–9.2) × 109 M–1·s–1 for phenols, (3.0–6.5) × 109 M–1·s–1 for alkoxybenzenes, (5.3–17.5) × 109 M–1·s–1 for anilines, and (0.29–1.08) × 108 M–1·s–1 for alcohol quenchers, demonstrating 30–60-fold differences between contaminants’ categories. Subsequently, quantitative structure activity relationship (QSAR) models incorporating frontier molecular orbital parameters achieved cross-validated R2 = 0.77–0.96, with nucleophilicity-index-based models showing peak performance for anilines (R2 = 0.96). This methodological framework enables precise prediction of emerging contaminant degradation kinetics based on their structures, providing essential data for optimizing radical-based water treatment systems to meet potential needs for targeted removal technologies for organic emerging contaminants for water environmental protection in the future.
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EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
·
2016
·
IF 3.902
Shilong Ying,Xiaojing Du,Weitao Fu,Di Yun,Liping Chen,Yuepiao Cai,Qing Xu,Jianzhang Wu,Wulan Li,Guang Liang
Accumulating evidence suggests that fibroblast growth factor receptor 1 (FGFR1) is an attractive target in gastric cancer therapy. Based on our previous discovery of two non-ATP competitive FGFR1 inhibitors, A114 and A117, we designed and screened a series of compounds with the framework of bisaryl-1,4-dien-3-one. Among them, D12 and D15 exhibited the most potent FGFR1 inhibitory activity, which was ATP-independent. Furthermore, a quantitative structure-activity relationship analysis of 41 analogs demonstrated that the specific structural substitutions alter their bioactivities. Molecular docking and dynamics simulation analysis indicated the hydrophobic interaction at the FGFR1- D12/D15 interaction was dominant. Evaluation for anti-gastric cancer efficacy of D12 and D15 indicated effective inhibition of cell proliferation , apoptosis induction and cell cycle arrest . Thus, these two FGFR1 inhibitors have therapeutic potential in the treatment of gastric cancer, and this study provides will contribute to the rational design of novel non-ATP competitive FGFR1 inhibitors.
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