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ACS Nano · 2024 · IF 15.8

Integrated Computational and Experimental Framework for Inverse Screening of Candidate Antibacterial Nanomedicine

Jia-Jia Zheng,Xiaoyu Wang,Zeqi Li,Xiaomei Shen,Gen Wei,Pufeihong Xia,Yi-Ge Zhou,Hui Wei,Xingfa Gao

Nanomedicine is promising for disease prevention and treatment, but there are still many challenges that hinder its rapid development. A major challenge is to efficiently seek candidates with the desired therapeutic functions from tremendously available materials. Here, we report an integrated computational and experimental framework to seek alloy nanoparticles from the Materials Project library for antibacterial applications, aiming to learn the inverse screening concept from traditional medicine for nanomedicine. Because strong peroxidase-like catalytic activity and weak toxicity to normal cells are the desired material properties for antibacterial usage, computational screening implementing theoretical prediction models of catalytic activity and cytotoxicity is first conducted to select the candidates. Then, experimental screening based on scanning probe block copolymer lithography is used to verify and refine the computational screening results. Finally, the best candidate AuCu3 is synthesized in solution and its antibacterial performance over other nanoparticles against S. aureus and E. coli. is experimentally confirmed. The results show the power of inverse screening in accelerating the research and development of antibacterial nanomedicine, which may inspire similar strategies for other nanomedicines in the future.

CAS / MDL: 127-09-3 54827-17-7
研究领域: 材料科学 · 生物医学工程 · 纳米技术
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Materials Research Express · 2018 ·Vol. 6 ·期 1 ·015403 · IF 1.151

Use of acetic acid to prepare mesoporous bioactive glass capable of silver delivery for antibacterial applications

Caoning Zhang,Chenhui Liu,Lingling Xu,Nan Wu

Mesoporous bioactive glass with the mole ratio of 60SiO2:36CaO:4P2O5 was prepared using acetic acid (HAc-M58S) and hydrochloric acid (HCl-M58S). The HAc-M58S exhibits high drug-loading capacity and longer drug-release time. The drug-release performance of the HAc-M58S and HCl-M58S were studied by loading them with silver and then releasing the silver into simulated body fluid. The results showed that the specific surface area, pore volume, and average pore size of the HAc-M58S were 221.6 m2 g−1, 0.45 cm3 g−1, and 8.5 nm, respectively, all of which were superior to HCl-M58S (203.4 m2 g−1, 0.36 cm3 g−1, and 7.2 nm, respectively). Furthermore, the silver-loading capability of the HAc-M58S was 19%, which corresponded to an increase of about 31% over that of HCl-M58S. In addition, the release rate of the HAc-M58S was 0.82%, which is lower than that of the HCl-M58S, at 1.07%. The zones of inhibition of the silver-loaded HCl-M58S and HAc-M58S had an average size of 10.57 mm and 12.26 mm, respectively. In-vitro bioactivity tests revealed that the HAc-M58S exhibited good biological activity. Therefore, the HAc-M58S, given its higher silver-loading capacity and longer silver-release time, is a promising candidate drug carrier.

研究领域: 材料科学 · 生物医学工程 · 药学
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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS · 2022 · IF 5.518

Controllable deposition of Ag nanoparticles on various substrates via interfacial polyphenol reduction strategy for antibacterial application

Yuxin Li,Yiqing Chen,Ping Li,Gen Wang,Jing Wei

The deposition of silver nanoparticles (Ag NPs) on different substrates is promising in antibacterial applications. But it is limited by the aggregation problem and complex deposition procedure of Ag NPs. Herein, facile fabrication of antibacterial substrates with controllable deposition of Ag NPs via polyphenol reduction strategy is presented. Polyphenol with surface independent coating property is used to in situ deposit Ag NPs on diverse substrates (e.g., cotton textile, copper foil, steel sheet, iron sheet, glass slide, rubber and plastic sheet) via the reduction of Ag + . The modified substrate shows several unique properties, including high color maintenance (4.7 % change from the original), sustained and pH-responsive Ag + release behavior (about 40–10 % of Ag + ions at pH values of 4–8 at day 9, respectively), large diameters of inhibition zones (over 1 cm) and low minimum inhibitory concentrations (0.1 mg mL –1 ). The continuous contamination tests (5 cycles with the almost same effectiveness) and long-term stability analysis (over 25 days) manifest excellent recycling performance and stable antibacterial benefits. Finally, the results of practical applications on mask, shoe-pad and fresh box materials show that all the modified materials inhibited E. coli and S. aureus by more than 95 %. This work provides a versatile interfacial polyphenol reduction strategy for depositing Ag nanoparticles on various substrates. Such Ag-deposited product could be used for packaging and clothing sanitation.

研究领域: 材料科学 · 生物学 · 医学
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JOURNAL OF COLLOID AND INTERFACE SCIENCE · 2018 · IF 5.091

Vancomycin-assisted green synthesis of reduced graphene oxide for antimicrobial applications

Li Qun Xu,Yan Biao Liao,Ning Ning Li,Yi Jian Li,Jie Yu Zhang,Yun Bing Wang,Xue Feng Hu,Chang Ming Li

Chemical reduction of graphene oxide (GO) is a simple and inexpensive method for the large-scale production of graphene-based materials. A suitable reducing agent, especially a green reductant, is in high demand for the production of reduced GO (RGO). Vancomycin, a glycopeptide antibiotic used to treat a variety of Gram-positive bacterial infections, was used to chemically reduce GO at a weak alkaline pH. As far as we know, this is the first report of reduction of GO by a glycopeptide antibiotic. The resulting vancomycin-decorated RGO (RGO-Van) was characterized by UV–visible adsorption and Raman spectroscopies, X-ray diffraction pattern and atomic force microscopy (AFM). The antibacterial effect of the RGO-Van suspension was investigated by the bacterial growth curves. The RGO-Van sheet can be fabricated into paper-like film through vacuum filtration. The antibacterial property of the as-obtained RGO-Van film was assessed by the inhibition zone test, and the bacterial adhesion assay. The antibacterial efficacy of the RGO-Van film was also verified by treatment of wound infection caused by Staphylococcus aureus ( S. aureus ) in a rat infection model.

CAS / MDL: 1404-93-9
研究领域: 材料科学 · 微生物学
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APPLIED CATALYSIS B-ENVIRONMENTAL · 2022 · IF 24.319

PDI bridged MIL-125(Ti)-NH2 heterojunction with frustrated Lewis pairs: A promising photocatalyst for Cr(VI) reduction and antibacterial application

Shihui Wang,Yuzhou Xia,Guiyang Yan,Meixia Chen,Xuxu Wang,Ling Wu,Ruowen Liang

Inspired by the concept of frustrated Lewis pairs (FLPs) from homogeneous catalysis, an organic supramolecular bridged metal-organic frameworks (MOFs) heterojunction, i.e., a perylene-3,4,9,10-tetracarboxylic diimide@MIL-125(Ti)-NH 2 (denoted PDI@MTi) composite is successfully fabricated via a two-step synthesis method. Experimental characterisations and theoretical calculations reveal that in the obtained “TiO 5−x -ligand-PDI” FLPs, the unsaturated Ti-O clusters function as a Lewis acid to accept photogenerated electrons, and the PDI sites act as a Lewis base to capture photogenerated holes. With the unique structure characteristics, the PDI@MTi shows excellent photocatalytic activity toward the disinfection of Staphylococcus aureus and Cr(VI) reduction, with 1.0- and 10.3-fold enhancements, respectively, compared with unadorned MTi. The synergic effects of the micro polarisation field, multiple active sites, and a C-N bonded interface contributed to photoactivity enhancement. This work demonstrates the potential of using MTi as a platform for constructing FLPs-containing heterogeneous photocatalysts and provides new strategies to control carrier separation.

研究领域: 材料科学 · 环境科学 · 生物学
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Science Advances · 2019 ·Vol. 5 ·期 5 · IF 12.804

Single-atom nanozymes

Liang Huang,Jinxing Chen,Linfeng Gan,Jin Wang,Shaojun Dong

Conventional nanozyme technologies face formidable challenges of intricate size-, composition-, and facet-dependent catalysis and inherently low active site density. We discovered a new class of single-atom nanozymes with atomically dispersed enzyme-like active sites in nanomaterials, which significantly enhanced catalytic performance, and uncovered the underlying mechanism. With oxidase catalysis as a model reaction, experimental studies and theoretical calculations revealed that single-atom nanozymes with carbon nanoframe–confined FeN 5 active centers (FeN 5 SA/CNF) catalytically behaved like the axial ligand–coordinated heme of cytochrome P450. The definite active moieties and crucial synergistic effects endow FeN 5 SA/CNF with a clear electron push-effect mechanism, as well as the highest oxidase-like activity among other nanozymes (the rate constant is 70 times higher than that of commercial Pt/C) and versatile antibacterial applications. These suggest that the single-atom nanozymes have great potential to become the next-generation nanozymes.

研究领域: 纳米技术 · 催化 · 材料科学 · 生物无机化学 · 抗菌应用
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JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY · 2025 · IF 6

Construction of CeO2-MOF nanorods with oxygen vacancies for nanozyme catalytic antibacterial application

Meinan Yang,Nan Wang,Xu Wang,Ruiyong Zhang,Ini-lbehe Nabuk Etim,Mei-E. Yue,Jizhou Duan,Baorong Hou,Wolfgang Sand

Oxygen vacancies can provide active sites for catalysts, promoting catalytic activity. However, there are fewer nanozyme catalysts with oxygen vacancies. In this study, CeO 2 metal–organic framework (CeO 2 -MOF) nanorods with oxygen vacancies are synthesized through a simple hydrothermal and calcination processes. The obtained CeO 2 -MOFs exhibit excellent nanozyme catalytic activity for antibacterial applications. The CeO 2 -MOF nanorods demonstrate intrinsic haloperoxidase-like activity by catalyzing the bromination of organic signaling compounds, outperforming the catalytic properties of pure CeO 2 . The activity of CeO 2 -MOF (6) is the best because of its large specific surface area of 103.638 m 2 /g, surpassing that of CeO 2 at 74.752 m 2 /g. The oxygen vacancies are crucial in regulating the electronic structure of CeO 2 -MOFs, thereby improving the catalytic performance. The experiments of multiple substrates show that CeO 2 -MOF (6) exhibits good stability and recyclability. Additionally, CeO 2 -MOF (6) can catalyze the oxidation of Br - with H 2 O 2 to the corresponding hypobromous acid (HBrO), which exhibits strong antibacterial activity against typical marine bacteria ( Pseudomonas aeruginosa ). This study expands the range of biomimetic enzyme materials. It provides an efficient and green perspective and strategy for developing antibacterial and antifouling biomimetic catalysts, which offers a sustainable alternative for industrial applications in marine coatings and environmental protection.

CAS / MDL: 10294-41-4 143-74-8
研究领域: 材料科学 · 生物学 · 环境科学
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ACS Applied Nano Materials · 2023 · IF 5.9

MoS2/MnO2 Nanoparticles Loaded with 2,2′-Azobis[2-(2-imidazolin-2-yl)propane]dihydrochloride for Chemodynamic/Photothermal Antibacterial Applications

Shanyi Wang,Weihao Jin,Yujia Wu,Wanzhen Li,Yugui Tao,Jun Wang,Kai Yang,Weiwei Zhang,Lin Gui,Fei Ge

Drug-resistant bacterial infections pose a significant threat to global public health. Furthermore, the formation of biofilms makes traditional antibiotic treatments significantly less effective in killing multidrug-resistant (MDR) bacteria. In this work, we prepared a molybdenum disulfide (MoS2) nanosphere-based nanocomposite that utilized both photothermal therapy (PTT) and chemodynamic therapy (CDT) for effectively eradicating biofilms. A layer of manganese dioxide (MnO2) was adsorbed onto the surface of the MoS2 nanospheres by redox and electrostatic adsorption methods, and the resulting MoS2/MnO2 were loaded with 2,2′-azobis[2-(2-imidazolin-2-yl)propane]-dihydrochloride (AIPH) to form the MoS2/MnO2-AIPH nanocomposite (MMA). The microenvironment of biofilms is slightly acidic, lacks oxygen, and has a high concentration of glutathione (GSH). The MnO2 was capable of reacting with GSH to deplete it while also generating •OH radicals for CDT. In the presence of NIR light (808 nm), the temperature increase brought about by PTT further enhanced the CDT efficacy synergistically. The results showed that the photothermal conversion efficiency of the MMA was 40.5% at a concentration of 100 μg/mL, and the biofilm eradication rate of both MDR Escherichia coli and MDR Staphylococcus aureus was above 90%. The high bacterial inhibition rate (above 96%), as well as the excellent biosafety and biocompatibility of the MMA nanocomposite enabled it to effectively promote wound healing, which has significant implications in treating bacterial infections and promoting wound healing in clinical settings.

研究领域: 生物医学工程 · 材料科学 · 微生物学
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CHEMICAL ENGINEERING JOURNAL · 2025 · IF 13.2

Synergistic plasmonic and upconversion effect enhanced the photocatalytic activity of the lanthanide-doped CaF2@TiO2-Au for antibacterial applications

Hongchao Geng,Rongfu Peng,Junning Wang,Yuting Dong,Yuzhang Yan,Jiahui Dong,Linlang Xu,Haiyan Kang,Xu Yan,Xia Zhang,Chaopeng Wang,Yanli Mao

The development of high-performance near-infrared (NIR) photocatalysts with long-term stability broaden the range of light absorption and improve the utilization rate of solar energy have not been explored sufficiently. Herein, a novel hybrid material of upconversion nanoparticle (NPs) CaF 2 : Yb, Er, Tm decorated with TiO 2 and Au NPs has been synthesized by a simple and robust solvothermal route for NIR light active photocatalysis. It has been found that effective energy transfer occurred from CaF 2 : Yb, Er, Tm to TiO 2 and Au NPs by a nonradiative luminescence resonance energy transfer process. The enhanced activity is attributed to the nanostructured architecture that favors the efficient charge transfer and the localized surface plasmon resonance effects of Au NPs. Thus, the heterojunction showed the synergetic effects of both upconversion and localized surface plasmon resonance features, which could broaden the absorption spectrum to the NIR. Our work demonstrates that CaF 2 :Yb,Er,Tm@TiO 2 -Au could be potential candidates for NIR active photocatalysts for environmental applications.

研究领域: 材料科学 · 光催化 · 纳米技术 · 环境科学
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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES · 2022 · IF 8.025

Nitric oxide releasing alginate microspheres for antimicrobial application

Hao Zhuang,Jinyu Shao,Peixuan Wu,Gaobo Yu,Kun Fu,Zhicheng Sun,Meijuan Cao,Yuanyuan Liu,Yang Zhou

The controlled release of nitric oxide (NO) is significantly crucial in the NO-related biomedical field. In the current work, the controlled release of NO from alginate microspheres was achieved through the direct impregnation of S-nitroso- N -acetyl-penicillamine (SNAP) in the gelation of sodium alginate with calcium ions . The loading rate of SNAP in alginate microspheres was obtained in a range of 0.69 %‑27.5 %. Specifically, the longest NO release time reached up to ∼93 h. Furthermore, the structure, thermal properties, and morphology were fully characterized. During the antibacterial studies, the NO-releasing spheres can produce a great bactericidal effect on Escherichia coli ( E. coli ) and Staphylococcus aureus ( S. aureus ). The alginate microspheres impregnated with 315 mg SNAP (sphere size: 2.88 mm) can effectively reduce the number of bacteria by 7 orders of magnitude with an inhibition rate up to 100 %. Therefore, we anticipated that these NO-releasing alginate microspheres would have great potential for biomedical-related applications.

CAS / MDL: 10043-52-4 9005-38-3
研究领域: 生物医学工程 · 材料科学
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ACS Applied Polymer Materials · 2024 · IF 4.4

Amide-Based Porous Organic Polymers for Efficient Loading of Photosensitizers and Production of Reactive Oxygen Species for Antimicrobial Applications

Kexin Zhang,Wei Wu,Ji Fan,Yi Zhong,Linping Zhang,Hong Xu,Zhiping Mao,Bolin Ji

The aggregation-caused quenching (ACQ) effect of photosensitizers (PSs) damages its photosterilization efficiency. Herein, two amide-bond connected porous organic polymers (POPs) containing a benzophenone structure (POP-1) and no benzophenone structure (POP-2) were designed and obtained. The high specific surface area (197.3 m2/g) and pore size (4.260 nm) of POP-1 enabled Rose Bengal (RB) to be efficiently trapped in POP-1 (RB@POP-1). Similarly, POP-2 showed a specific surface area of 28.63 m2/g and a pore size of 3.409 nm, which also ensured the capture of RB. Adsorption of RB by POP-1 decreased with increasing pH; and the equilibrium adsorption capacity (qe) of POP-1 for RB reached about 27.88 mg/g (the initial concentration of RB solution was 350.0 mg/L). The adsorption conformed to the Freundlich adsorption isotherm model and the pseudo-first-order kinetic adsorption model. The amount of reactive oxygen species (ROS) produced by RB@POP-1 and RB@POP-2 increased by 24.25% and 332.0%, respectively, compared with that produced by only POP-1 and POP-2, which mainly benefited from three aspects: (I) the separation distribution of RB molecules in the mesopores of POP-1 or POP-2 significantly decreased the ACQ effect; (II) the benzophenone structure and RB molecule of RB@POP-1 synergistically produced ROS under the light irradiation, resulting in a better antimicrobial effect of RB@POP-1 compared to the POP-1 and RB@POP-2; (III) besides the singlet oxygen (1O2), the hydroxyl radical (HO•) was also effectively produced because RB was surrounded by sufficient good hydrogen donors (H-donors) on POP-1 or POP-2, which was beneficial for RB to undergo the type I photoreaction. Due to the sufficient ROS, 99.99% of E. coli and S.aureus could be killed just within 10 min of exposure to light. This provides a feasible and effective approach for producing biocidal materials, such as the personal protective equipment or water purification.

CAS / MDL: 2421-28-5
研究领域: 材料科学 · 微生物学 · 生物医学工程
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ULTRASONICS SONOCHEMISTRY · 2022 · IF 9.336

Cyclodextrin metal–organic framework by ultrasound-assisted rapid synthesis for caffeic acid loading and antibacterial application

Mofei Shen,Jianwei Zhou,Mohamed Elhadidy,Yunlei Xianyu,Jinsong Feng,Donghong Liu,Tian Ding

Cyclodextrin metal–organic framework by ultrasound-assisted rapid synthesis for caffeic acid (CA) loading and antibacterial application (U-CD-MOF) was successfully studied and this method shortened the preparation time to a few minutes. It was found that the ultrasonic power, reaction time and temperature would affect the morphology and size of the obtained crystal. Under the optimal conditions, U-CD-MOF had a cubic structure with uniform size of 8.60 ± 1.95 μm. U-CD-MOF was used to load the antibacterial natural product CA to form the composite ( [email protected] ) and the loading rate of [email protected] to CA could reach 19.63 ± 2.53%, which was more than twice that of γ-CD. Various techniques were applied to characterize the synthesized crystal, including Powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and N 2 adsorption. In addition, antibacterial tests were performed on the obtained crystal. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) of [email protected] for Escherichia coli O157: H7 ( E. coli O157: H7) were both 25 mg·mL −1 , and the MIC for Staphylococcus aureus (S. aureus) . was 25 mg·mL −1 . The sustained release behavior of [email protected] to CA in ethanol fitted well to Higuchi model and the loading of CA was supported by molecular docking results. In general, U-CD-MOF was successfully achieved by ultrasound-assisted rapid synthesis and the obtained crystal was further evaluated for potential antibacterial application.

研究领域: 材料科学 · 生物学 · 药学
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