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FOOD SCIENCE AND BIOTECHNOLOGY · 2026 · IF 3.9

Key aroma compounds in Chimonanthus praecox: molecular simulation screening and functional packaging application

Yu Guofeng,Gao Yuan,Feng Yuan,Qin Yanchong,Li Tianxiao,Xu Chunping,Jia Xuewei,Gao Mingqi

Natural floral aromas are increasingly used in food systems and aroma-functional packaging, but their complex composition and instability limit practical application. This study developed an integrated analytical–computational–sensory strategy to identify key odorants in Chimonanthus praecox flowers for use in food-grade packaging. A total of 38 aroma-active compounds were identified via headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry (HS–SPME–GC–MS). Molecular docking was employed as a screening approach, and binding energy–based clustering enabled the prioritization of odorants with high receptor affinity. Odor activity value (OAV) analysis highlighted nine key odorants, including linalool, ocimene, and methyl salicylate. Molecular docking and dynamics simulations showed π-mediated hydrophobic interactions are critical for odorant recognition and binding stability. Aroma recombination confirmed the importance of these odorants. The reconstructed aroma was successfully applied to food-grade kraft paper, showing high similarity to natural floral aroma. This work promotes the sustainable aroma-functional packaging in food applications.

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FOOD CHEMISTRY · 2025 · IF 9.8

Screening of natural myofibril-bound serine protease inhibitors based on molecular docking and their effects on the quality of surimi gels

Qianqian Liang,Xin Jiang,Dajun Wang,Shumin Zhang,Qifei Hua,Wenzheng Shi

The effects of myofibril-bound serine protease (MBSP) inhibitors screened by molecular docking on the activity of crude MBSP (cMBSP), the thermal degradation of myofibrillar protein (MP), and the surimi gel properties were explored in this study. The results implied that five flavor enhancers screened by molecular docking had certain inhibitory effects on cMBSP activity, and could delay the degradation of MP at 55 °C. Meanwhile, the gel strength, hardness and springiness of flavor enhancers groups were improved. And the flavor enhancer groups showed a more orderly three-dimensional network structure. Moreover, saltiness and umami of surimi gel were enhanced after adding flavor enhancers, and phloretin (PR) significantly reduced the intensity of the odor attributes of surimi gel. These results indicated that all these flavor enhancers could be used as MBSP inhibitors to improve the quality of surimi gels, and the effect of PR was relatively good.

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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES · 2023 · IF 8.2

The synthesis of multifunctional cellulose graft alternating copolymers of 3,4-dihydrocoumarin and epoxides in DBU/DMSO/CO2 solvent system

Yuanlong Guo,Gu Guo,Pengcheng Liu,Yang You,Jili Yuan,Gang Hu,Lei Dai,Michael North,Haibo Xie,Qiang Zheng

Cellulose graft copolymers having well-defined structures could incorporate the characteristics of both the cellulose skeleton and side chains, providing a new method for the preparation functionalised cellulose derivatives . Herein, a series of multifunctional cellulose grafted, alternating 3,4-dihydrocoumarin (DHC) and epoxide (EPO) copolymers (cell- g -P(DHC- alt -EPO)) were prepared in a metal-free DBU/DMSO/CO 2 solvent system without adding additional catalyst. Four examples of cell- g -P(DHC- alt -EPO) with tunable thermal and optical properties were synthesized by copolymerization of DHC with styrene oxide (SO), propylene oxide (PO), cyclohexene oxide (CHO) or furfuryl glycidyl ether (FGE) onto cellulose. The nonconjugated cell- g -P(DHC- alt -EPO) showed UV absorption properties with the maximum absorption peak at 282 nm and 295 nm and photoluminescence performance. A clustering-triggered emission mechanism was confirmed and consistent with DFT theoretical calculations. In DMSO solution, the copolymer (DHCSO5) with DP of 11.64 showed ACQ behaviour as the concentration increased. In addition, DHCSO5 had good antioxidant capacity with an instantaneous radical scavenging activity of 2,2-diphenyl-1-picrylhydrazine (DPPH) up to 65 % at a concentration of 40 mg/ ml and increased to 100 % after 30 min. Thus, the multifunctional cell- g -P(DHC- alt -EPO) materials had a variety of potential applications in the fields of fluorescent printing, bio-imaging, UV- shielding and antioxidants.

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GREEN CHEMISTRY · 2023 ·Vol. 25 ·期 11 ·4469-4481 · IF 9.8

Lignin-grafting alternative copolymer of 3,4-dihydrocoumarin and epoxides as an active and flexible ingredient in sunscreen

Pengcheng Liu,Yuanlong Guo,Gu Guo,Lei Dai,Gang Hu,Haibo Xie

In this work, a series of new lignin-graft copolymers were successfully prepared through enzymatic hydrolytic lignin (EHL)-initiated ring-opening alternating copolymerization of 3,4-dihydrocoumarin (DHC) and epoxides (EPO) through organocatalysis. A series of EPOs, including styrene oxide (SO), propylene oxide (PO), cyclohexane oxide (CHO) and lignin-derived-2-(2-methoxy-4-methyl-phenoxy) (MPO), together with DHC, were selected as model compounds to prepare EHL-g-P(DHC-alt-EPO), demonstrating the tailor-made potential of this synthetic protocol. The reaction conditions were optimized and the structures and thermal properties of EHL-g-P(DHC-alt-EPO) were fully elucidated by 1H, 13C and 31P NMR, FTIR spectroscopy, MALDI-TOF MS and GPC, DSC, and TGA. It was found that EHL-g-P(DHC-alt-SO) with a monomer conversion of 81.52%, DP of 3.21 and Mn of 62.9 kDa was prepared at a molar ratio of 5 : 5 : 1, 140 °C and 24 h. The UV shielding properties, antioxidant activity and biocompatibility of the as-prepared EHL-g-P(DHC-alt-EPO) was systematically evaluated. As a ‘proof of concept’ application, the potential of EHL-g-P(DHC-alt-SO) as an active ingredient in sunscreen was demonstrated, and a high sun protection factor (SPF) of 22.42 was achieved at 5 wt% dosage of EHL-g-P(DHC-alt-SO) in the cream, and the possible mechanism for the outstanding performance is also discussed.

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Molecular Systems Design & Engineering · 2023 ·Vol. 9 ·期 1 ·86-98 · IF 3.6

Facile and eco-friendly synthesis of hydrogen bonding-rich bio-based bisbenzoxazine resins with low surface free energy, strong adhesion strength and high thermal stability

Yin Lu,Nan Li,Yaliang Peng,Mohamed Gamal Mohamed,Shiao-Wei Kuo,Kan Zhang

A facile and eco-friendly synthetic strategy has been developed to achieve a series of hydrogen bonding-rich bio-based thermosetting resins in this study. Using both safe and green solvents, we successfully synthesized target bio-based bisbenzoxazines (DcTa-fa, DcTa-sa, and DcTa-da) with high purity from five different naturally resourced raw materials. The chemical structures of the obtained bisbenzoxazine monomers were verified by nuclear magnetic resonance technology (including 1H and 13C NMR, two-dimensional 1H–1H nuclear Overhauser effect spectroscopy (NOESY), and 1H–13C heteronuclear multiple quantum coherence (HMQC)) and Fourier transform infrared spectroscopy (FT-IR). The polymerization processes were systematically investigated by differential scanning calorimetry (DSC) and in situ FT-IR analysis. Contact angle measurements were conducted and the corresponding results revealed tunable surface properties during the polymerization process of each bio-based bisbenzoxazine resin. In order to understand the relationship between the chemical structure and surface properties, more detailed FT-IR analyses were carried out to investigate the hydrogen bonding networks in the resulting polybenzoxazines. Notably, poly(DcTa-fa) presented excellent thermal stability (Td10 of 377 °C, Yc of 53.7 wt%) and strong adhesion strength (5.232 ± 0.26 MPa), while poly(DcTa-sa) and poly(DcTa-da) showed outstanding surface properties with very low surface free energy values (22.91 and 22.84 mJ m−2). These results highlight the utility of smart and sustainable benzoxazine chemistry and offer a facile and green synthetic approach to access hydrogen bonding-rich bio-based benzoxazine resins with many attractive properties.

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JOURNAL OF ELECTROANALYTICAL CHEMISTRY · 2017 · IF 3.012

A sensitive sodium dodecyl sulfonate functionalized graphene hybrid SnO2 nanoparticles composite modified glassy carbon electrode for detecting daphnetin

Shasha Jing,Huijun Zheng,Li Zhao,Lingbo Qu,Lanlan Yu

A sensitive electrochemical sensor based on sodium dodecyl sulfonate (SDS) functionalized graphene hybrid SnO 2 nanoparticles (SDS-GN/SnO 2 ) composite was fabricated via one-pot synthesis. The SDS-GN/SnO 2 nanocomposite significantly increased the redox activity of daphnetin due to the individual merit and mutual effect of SDS-GN and SnO 2 nanoparticles which improved the performance of the electrochemical sensor with high sensitivity. Cyclic voltammetry (CV) and differential pulse voltammetry (DPV) measurements were used for the detection of daphnetin. Under the optimal conditions, the oxidation peak currents of daphnetin increased proportionally to the concentration within the range of 0.03–1.0   μmol   L −   1 and 1.0–8.0   μmol   L −   1 , and the limit of detection was 8.0   nmol   L −   1 . The proposed modified electrode was highly sensitive and was successfully applied to determine daphnetin in the pharmaceutical sample with satisfactory recoveries. The as-prepared SDS-GN/SnO 2 /GCE electrochemical sensor offers a feasible way for designing simpler, low cost sensors based on SnO 2 nanoparticles.

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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES · 2025 · IF 8.5

A strategy of achieving two things at one stroke toward the lignin-based furfural resin for adhesive and photothermal conversion materials

Yuanlong Guo,Juchun Liu,Tianlong He,Tao Wu,Tonghui Xu,Yunqi Li,Haibo Xie

Traditional phenolic resins (PF) are extremely widely applied in industrial and daily life due to their low cost and outstanding adhesion. However, they are also limited by the toxicity of phenol and formaldehyde as well as the petroleum-based origin at the same time. Herein, a comprehensive strategy for the development of formaldehyde-free lignin-based furfural resin (LFR) with dual functions for adhesive and photothermal conversion materials was presented. Firstly, a newly developed phenolated lignin was obtained via the transesterification of 3,4-dihydrocoumarin (DHC) and aliphatic hydroxyl group of lignin under organocatalysis. Then, the phenolated lignin can be regarded as a highly versatile and precise building block polymer for the design and development of LFR. LFR exhibited excellent adhesion performance from 1.12 to 2.75 MPa on various substrates. Additionally, the low-temperature and wet adhesion strength of LFR were also investigated. Different from traditional thermosetting PF, LFR was hot-melt and possessed outstanding photothermal conversion and hydrophobicity properties, which provided the possibility for its use as a photothermal power generation coating and anti/de-icing material. The maximum temperature and output voltage as well as current of LFR-2 coating could reach 154 °C, 310 mV and 43.2 mA via a thermoelectric generator, respectively. Finally, the hydrophobic, smooth and self-cleaning surface of LFR-2 could effectively help melt and remove ice even in a − 20 °C environment, which was beneficial for the utilization of photothermal material in real environment.

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