Cell Reports Methods
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2026
·Vol. 6
·期 2
·
IF 5.8
Chang Sun,Zichen Qin,Minglei Li,Yanfei Li,Rong Tang,Shengquan Chen,Yuxiang Wang,Yanqiang Liu,Jinmao Wei,Jian Liu
We develop PointDPI to predict drug-protein interactions by simultaneously exploiting their linear and 3D structural features. By aligning the features, PointDPI stereoscopically recognizes molecular properties and reduces reliance on 3D structures. Local topological relationships among molecules are further preserved for avoiding distortion. PointDPI predicts key regulatory sites based on the model’s gradient. We demonstrate improved performance over several state-of-the-art (SOTA) methods, including increased accuracy in dealing with unseen molecules. Four predicted drug-protein interactions (DPIs) are experimentally validated at both mRNA and protein levels, highlighting the therapeutic potential of adenosine in inflammatory diseases, ondansetron and etodolac in neurological diseases, and neuroprotective action for dopamine.
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ACS Pharmacology & Translational Science
·
2025
·
IF 3.7
Thomas M. Morin,Nick Allan,Jacob M. Hooker,Wendy Bernhard,Kris Barreto,Kimberly A. Jett,Jorge Luis Costa Carvalho,Konstantine Sarafis,C. Ronald Geyer,Yuanhao Wei,Lida Zhu,Fugang Li,Kenza Enright,Ken Irving
Olfactory drug delivery (ODD) is a route of administration that precisely targets the olfactory cleft, a region of the upper nasal cavity with privileged access to the brain. ODD offers better brain delivery compared to traditional intranasal (IN) delivery (e.g., nasal spray), which has imprecise, off-target drug deposition to the lower nasal cavities, with very little (if any) deposition at the olfactory region. ODD has immense potential for the noninvasive delivery of medication to the brain for the treatment of mental health and neurological disorders. Previously, we defined successful ODD as deposition of at least 50% of a dose to the olfactory cleft compared to the surrounding nasal cavities, assessed with a nasal endoscope. In this study, we investigate whether ODD is associated with increased brain uptake and compare the ODD, IN, and intravenous (IV) routes of administration across a range of compounds. First, using positron emission tomography (PET) imaging in rats, we demonstrate that ODD consistently targets the olfactory cleft, facilitating the brain uptake of fluorodeoxyglucose and fluorothymidine (FLT). These results successfully replicate previous work demonstrating direct nose-to-brain delivery of the poor blood–brain barrier penetrating molecule FLT. Additionally, we evaluated compounds that were selected for diversity of physiological properties and indications and demonstrated that for certain molecules, ODD offers superior brain delivery compared to IN and IV and demonstrates greater consistency than traditional IN administration. Remarkably, the volume of liquid required for ODD is approximately an order of magnitude smaller than that for the IN or IV methods, reducing variability in dosing, off-target deposition, and cost. These findings suggest that adopting the ODD method could enhance the accuracy, precision, and reproducibility of dosing across intranasal drug delivery applications. Importantly, ODD offers a consistent (less variable), accurate, and targeted method for improving the deliverability of medication to the brain.
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PROGRESS IN NEURO-PSYCHOPHARMACOLOGY & BIOLOGICAL PSYCHIATRY
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2022
·
IF 5.201
Lina Ruan,Kaiyu Guan,Yue Wang,Ming Gu,Yue Chen,Lisha Cai,Ruixuan Ye,Zhengwei Huang,Anqi Guo,Zhengkang Su,Xi Li,Jianchun Pan
Post-traumatic stress disorder (PTSD) is a serious mental disease featured by a stress dysfunction that occurs after an individual has faced intense mental stress, often accompanied by anxiety and chronic pain. Currently, the mainstream drug for PTSD is serotonin reuptake inhibitors (SSRIs), however, their pain management for patients is limited. Baicalein , a Chinese traditional herbal medicine, has shown promising results in treating anxiety, depression, and pain. In this study, we found that baicalein may alleviate single prolonged stress (SPS)-induced PTSD-like behaviors in mice without altering baseline nociceptive sensitivity or activity. Meanwhile, baicalein increased the noradrenaline (NE) and serotonin (5-HT) content and decreased the ratio of 5-hydroxyindoleacetic acid (5-HIAA)/5-HT by inhibiting the activity of monoamine oxidase A (MAO-A) in SPS-induce mice. The anxiolytic and antinociceptive effects induced by baicalein were totally abolished by 5-HT depleting agents. Moreover, the anxiolytic effects of baicalein could be abolished by the 5-HT 1A receptor antagonist WAY-100635, and the analgesic effects could be abolished by delta-opioid receptor antagonists in the spinal. Taken together, our study provides compelling evidence that baicalein reversed anxiety-like behaviors and neuropathic pain in PTSD through serotonergic system and spinal delta-opioid receptors.
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ANALYTICAL CHEMISTRY
·
2022
·
IF 8.008
Yuanyuan Cai,Tao Dong,Xin Zhang,Aihua Liu
To regulate nanostructure synthesis is of crucial importance for developing various applications, including catalysis, bioanalysis, and optical devices. Herein, the morphology and peroxidase (POD)-mimicking activity of peptide-templated copper nanoassemblies (Cu NAs) are regulable with peptide types. The Cu NAs templated with peptide containing single cysteine are uniform nanoclusters with strong POD-like activity. However, the Cu NAs templated with peptide containing two cysteines are fusiform-like with very weak POD-like activity. Unexpectedly, the POD-like activity of Cu NAs templated with peptide containing two cysteines with lysine between the cysteines is significantly enhanced when trypsin is incubated, which is unchanged for the Cu NAs templated with peptide containing two cysteines without lysine between the cysteines. The remarkably enhanced POD-mimicking activity originates from trypsin specifically shearing the peptide bond on the lysine, thereby allowing the aggregated Cu NAs to unravel into individual nanoclusters. Therefore, a robust colorimetric sensing platform was constructed for sensitive and selective detection of trypsin, which showed a linear concentration range of 3–1000 nM and a detection limit of 0.82 nM (S/N = 3). More interestingly, featured by trypsin inhibitor restraining trypsin activity, it enabled us to screen trypsin inhibitors as well. Subsequently, the developed assay was applied to detect trypsin in serum samples with good accuracy and reproducibility. Thus, this strategy shows great potential application in the clinic for diagnosis of trypsin-indicating diseases as well as the screening of trypsin inhibitor-based anti-cancer drugs.
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BIOMATERIALS
·
2021
·
IF 12.479
Rimei Chen,Chao Zhao,Zhiping Chen,Xiaoyu Shi,Hongxiang Zhu,Qing Bu,Lei Wang,Chunfang Wang,Hui He
Tumor recurrence and drug-resistant bacterial infection are the main reasons that wounds heal with difficulty after skin tumor treatment. The near infrared- (NIR-) and pH-responsive, bionic , cellulose nanofiber-based (CNF-based) nanocage wound dressing with biocompatibility, bioviscosity, and shape adaptability is designed for dual NIR-triggered photothermal therapy of tumor and infection-induced wound healing. The wound dressing with the intertwining three dimensional (3D) nanocage network structure is skillfully constructed using NIR-responsive cellulose nanofibers and pH-responsive cellulose nanofibers as the skeleton, which endows the dressing with a high drug-loading capacity of doxorubicin (400 mg·g -1 ), and indocyanine green (25 mg·g - 1 ). Moreover, the NIR- and pH-responsive bionic “On/Off” switches of the dressing enable a controllable and efficient drug release onto the wound area. The dual NIR-triggered wound dressing with excellent photothermal conversion performance possesses good antibacterial properties against Escherichia coli , Staphylococcus aureus , and drug-resistant Staphylococcus aureus . It could effectively eliminate bacterial biofilms and kill A375 tumor cells. Interestingly, the bionic wound dressing with shape adaptability could adapt and treat irregular postoperative skin tumor wounds and drug-resistant bacterial infection via the synergistic therapy of photothermal, photodynamic , and chemotherapy, which provides an ideal strategy for clinical intervention.
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COMPOSITES PART A-APPLIED SCIENCE AND MANUFACTURING
·
2023
·
IF 8.7
Qingguang Bao,Nan Li,Bing Wang,Zhenguo Song,Bin Luo,Shan Cheng,Jingyao Feng,Mengting Li,Wenzhi Li,Yousi Chen,Xigao Jian
High-speed and heavy-duty equipment transmission or rotation systems have experienced a significant increase in demand for wear-resistant, self-lubricating resin matrix composites. However, the interfacial interaction between the fillers and the matrix is nonetheless weak due to the fact that the composites are multi-component systems. This weak interaction negatively impacts wear resistance in practical applications. In this paper, a one-step modification method of multiple fillers based on coupling agent compounding by RSM design is proposed. The resulting PPESK composites exhibit excellent thermal (T 5wt% = 517.6 °C), mechanical (Rockwell hardness = 118 HRR), and wear (ω = 0.72 × 10 −15 m 3 /Nm) properties. In addition, PPESK composite bearings were prepared, which showed lightweight advantages, exhibited outstanding tribology performance (μ = 0.079, ω = 0.52 × 10 −15 m 3 /Nm), and demonstrated excellent media resistance (Swelling degree (90 days, 25 ℃) = 0.45 %) in Jet fuel No.3. Therefore, these bearings have great application prospects in the field of aero-engine bearings.
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JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
·
2021
·
IF 8.067
Ying Lin,Jin Chen,Shian Dong,Guangning Wu,Pingkai Jiang,Xingyi Huang
Three-dimensional (3D) graphene-based aerogels have significant potential for adsorption, sensors, and thermal management applications. However, their practical applications are limited by their disorganized structure and ultra-low resilience after compression. Some methods can realize a well-aligned structure, however, they involve high costs and complex technology. Herein, a 3D graphene hybrid aerogel with an anisotropic open-cell and well-oriented structure is realized by unidirectional freeze casting, which combines the ‘soft’ (e.g. graphene oxide, Tween-80) and ‘hard’ (e.g. graphene assembly) components to realize full recovery after flattening. A graphene aerogel annealed at a moderate temperature (∼200 °C) can possess superhydrophilicity and outstanding wet-resilience properties, including after being pressed under 40 MPa. Furthermore, the graphene aerogel annealed at a high temperature of ∼1500 °C exhibits excellent thermal conductivity enhancement efficiency in polydimethylsiloxane (PDMS). The resultant nanocomposites clearly demonstrate anisotropic thermal conductivity and promising applications as thermal interface materials. This strategy offers new insights into the design and fabrication of 3D multifunctional graphene aerogels.
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ACS Catalysis
·
2021
·
IF 13.084
Lipeng Wu,Bin Li,Yang Li,Xiaobin Fan,Fengbao Zhang,Guoliang Zhang,Qing Xia,Wenchao Peng
Herein, a series of Co@N–C materials are synthesized using nitrates (LiNO3, NaNO3, and KNO3) as templates to control the preferential growth of the cobalt (200) facet. Co@N–C–X (X = LiNO3, NaNO3, and KNO3) exhibit excellent activities and long-term stabilities for Fenton-like degradation of bisphenol A (BPA) with peroxymonosulfate (PMS) as an oxidant. The texture coefficient (TC) is used to investigate the relationship between the Co facets and their catalytic activities, and a linear relation is built between the TC of Co(200) and the reaction rate constant (k). Co(200) is therefore the most active facet for PMS activation, while nitrates can promote the preferential growth of the Co(200) facet. Moreover, the Co(200) facet is more stable against leaching and can achieve more quick transformation between Co2+/Co3+. Quenching tests, electron paramagnetic resonance spectra, and electrochemical tests show that singlet oxygen (1O2) plays the dominant role for BPA degradation. Density functional theory verifies that Co nanoparticles coated with a graphitic nitrogen-doped carbon layer have the best activity for PMS activation. This work first proposes the strategy of using nitrates to control the preferential growth of Co facets and reveals the relationship between the TC value and k, thus attracting great interest in the environmental field.
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Catalysts
·
2020
·Vol. 10
·期 9
·1068
·
IF 3.52
Jing Zhao,Xiaorui Yang,Wei Wang,Jinhua Liang,Yasin Orooji,Chaowen Dai,Xiaomin Fu,Yunsong Yang,Wenlong Xu,Jianliang Zhu
In this work, a core-shell-like sphere ruthenium catalyst, named as 5%Ru/γ-Al2O3@ASMA, has been successfully synthesized through impregnating the ruthenium nanoparticles (NPs) on the surface of the amino poly (styrene-co-maleic) polymer (ASMA) encapsulating γ-Al2O3pellet support. The interaction between the Ru cations and the electro-donating polymer shell rich in hydroxyl and amino groups through the coordination bond would guarantee that the Ru NPs can be highly dispersed and firmly embedded on the surface of the support. In addition, the solid sphere γ-Al2O3pellet could serve as the core to support the resulted catalysts applied in the flow process in a trickle bed reactor to promote the productivity. The resulted catalyst 5%Ru/γ-Al2O3@ASMA can be applied efficiently in the glucose hydrogenation and presents a steadfast sorbitol yield of almost 90% both in batch reactor and the trickle bed reactor, indicating the potential feasibility of the core-shell-like catalyst in the efficient production of sorbitol.Keywords:core-shell;organic-inorganic hybrid;ruthenium catalyst;hydrogenation;d-glucose;targeting effect
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PLoS One
·
2020
·Vol. 15
·期 4
·e0231981
·
IF 2.74
Bo Wang,Yiru Li,Huaying Hu,Wenhao Shu,Lianqiao Yang,Jianhua Zhang
An acetylcholinesterase biosensor modified with graphene and transition metal carbides was prepared to detect organophosphorus pesticides. Cyclic voltammetry, differential pulse voltammetry, and electrochemical impedance spectroscopy were used to characterize the electrochemical catalysis of the biosensor: acetylcholinesterase/chitosan-transition metal carbides/graphene/glassy carbon electrode. With the joint modification of graphene and transition metal carbides, the biosensor has a good performance in detecting dichlorvos with a linear relationship from 11.31 μM to 22.6 nM and the limit of detection was 14.45 nM. Under the premise of parameter optimization, the biosensor showed a good catalytic performance for acetylcholine. Compared to the biosensors without modification, it expressed a better catalytic performance due to the excellent electrical properties, biocompatibility and high specific surface area of graphene, transition metal carbides. Finally, the biosensor exhibits good stability, which can be stored at room temperature for one month without significant performance degradation, and has practical potential for sample testing.
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2020
·
IF 4.192
Hui He,Xiaoyu Shi,Wenbo Chen,Rimei Chen,Chao Zhao,Shuangfei Wang
Novel nanosized biomass-based pH- and temperature-responsive cellulose nanofibers (TOCNF-HPEI-IBAm) were designed and prepared by grafting hyperbranched polyethylenimine (HPEI) modified with isobutyramide (IBAm) groups (HPEI-IBAm) onto carboxylated cellulose nanofibers (TOCNFs). The as-prepared TOCNF-HPEI-IBAm possessed excellent biocompatibility and pH- and temperature-responsive properties. TOCNF-HPEI-IBAm showed a rapid wettability conversion from hydrophilic (WCA = 41.1°, WCA = 70.7°) to hydrophobic (WCA = 147.3°, WCA = 142.2°) in response to changes in pH and temperature from acidic conditions to alkaline conditions and from lower to higher temperatures. In addition, it possesses strong antibacterial activity against Escherichia coli and Listeria (Eb ≥ 97%). The amount of DOX loaded in TOCNF-HPEI-IBAm was 642.52 mg/g, and the maximum amount of DOX released was 39.30% at pH = 3.0 within 9 h. Furthermore, the dual interactions stimulus-responsive mechanism was revealed to be attributed to the expansion and collapse of the molecular chains of TOCNF-HPEI-IBAm in response to temperature and pH through mutual promotion and inhibition.
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FOOD CHEMISTRY
·
2021
·
IF 7.514
Meng Xu,Longgang Du,Mengjiao Liu,Jingjie Zhou,Wankun Pan,Haoran Fu,Xin Zhang,Qingxu Ma,Lianghuan Wu
To determine whether high spraying concentrations of Zn sources increase the Zn concentration in waxy corn ( Zea mays L. var. ceratina Kulesh) seeds without compromising agronomic performance, field experiments were conducted between 2018 and 2020. Excess ZnSO 4 application caused foliar burn, barren ear tip, and grain yield loss. ZnEDTA and Glycine-chelated Zn (ZnGly) caused less foliar burn, but Glycine-mixed Zn caused more foliar burn than ZnSO 4 . The seed Zn concentration increased with spraying Zn concentration. ZnEDTA (≤0.8%) had a higher threshold concentration than ZnGly (≤0.4%). Nevertheless, Zn biofortification efficacy did not significantly differ between 0.4% ZnGly and 0.8% ZnEDTA, and the grain Zn recovery rate of 0.4% ZnGly was much higher than that of 0.8% ZnEDTA. Additionally, dual-isotope labelling tests confirmed that 15 N-glycine and 68 Zn in ZnGly interacted. In the future, chelating technology is essential for developing new Zn fertilizers to optimize Zn biofortification efficacy.
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