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Methacrylic acid/Tween 80 engineered amorphous calcium phosphate as an effective bioactive reinforcing nanofillers in dental adhesive

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Dental Materials Journal 2025年第2期44卷 190-200页

作者： Maimansomsuk, Siripatsorn Teangrom, Paremai Teanchai, Chayada Sinthuvanich, Chomdao Ruengket, Pakorn Attarataya, Jakrada Akkarachaneeyakorn, Khrongkhwan Department of Chemistry Faculty of Science Kasetsart University Bangkok10900 Thailand Center of Excellence for Innovation in Chemistry Faculty of Science Kasetsart University Bangkok10900 Thailand Research Center Faculty of Dentistry Mahidol University Bangkok10400 Thailand Department of Biochemistry Faculty of Science Kasetsart University Bangkok Thailand Faculty of Science Kasetsart University Bangkok Thailand Genetic Engineering and Bioinformatics Program Graduate School Kasetsart University Bangkok Thailand Nakhon Ratchasima30000 Thailand

Bioactive fillers in dental adhesives are designed to release beneficial ions, such as calcium and phosphate, to help in remineralization process, and preventing secondary caries. Their incorporation also aims to improve the longevity of dental restorations. Herein, CaP nanoparticles were synthesized through a water-in-oil emulsion method using Tween80 as a surfactant and methacrylic acid (MAA). MAA officiated as a co-surfactant and reduced the size of CaP nanoparticle, including improved compatibility with the components of dental adhesive. The incorporation of 2% T80/CaP/MAA nanofillers into dental adhesive demonstrated increased efficiency, as evidenced by a higher degree of conversion (%DC) and greater micro-tensile bond strength (μTBS). More importantly, T80/CaP/ MAA nanofillers were able to induce remineralization process in the dental structure, which was confirmed by EDX mapping and IR imaging. Finally, a cytotoxicity assessment of the dental adhesive containing T80/CaP/MAA showed no significant adverse effects on human fibroblast cells. © 2025, Japanese Society for Dental Materials and Devices. All rights reserved.

关键词： Stem cells

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Catalysis-Induced Highly-Stable Interface on Porous Silicon for High-Rate Lithium-Ion Batteries

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Nano-Micro Letters 2025年第8期17卷 548-563页

作者： Zhuobin Han Phornphimon Maitarad Nuttapon Yodsin Baogang Zhao Haoyu Ma Kexin Liu Yongfeng Hu Siriporn Jungsuttiwong Yumei Wang Li Lu Liyi Shi Shuai Yuan Yongyao Xia Yingying Lv Research Centre of Nanoscience and Nanotechnology Shanghai UniversityShanghai 200444People’s Republic of China Department of Chemistry Faculty of ScienceSilpakorn UniversityNakhon Pathom 73000Thailand Sinopec Shanghai Research Institute of Petrochemical Technology Co. Ltd.Shanghai 201208People’s Republic of China Department of Chemistry and Center of Excellence for Innovation in Chemistry Faculty of Science Ubon Ratchathani UniversityUbon Ratchathani 34190Thailand National University of Singapore(Chongqing)Research Institute Chongqing 401123People’s Republic of China Department of Chemistry Fudan UniversityShanghai 200433People’s Republic of China Emerging Industries Institute Shanghai University Jiaxing 314006ZhejiangPeople’s Republic of China Program in Bioinformatics and Computational Biology Graduate SchoolChulalongkorn UniversityBangkok 10330Thailand

Silicon stands as a key anode material in lithium-ion battery ascribing to its high energy ***,the poor rate performance and limited cycling life remain unresolved through conventional approaches that involve carbon composites or nanostructures,primarily due to the un-controllable effects arising from the substantial formation of a solid electrolyte interphase(SEI)during the ***,an ultra-thin and homogeneous Ti doping alumina oxide catalytic interface is meticulously applied on the porous Si through a synergistic etching and hydrolysis *** defect-rich oxide interface promotes a selective adsorption of fluoroethylene carbonate,leading to a catalytic reaction that can be aptly described as“molecular concentration-in situ conversion”.The resultant inorganic-rich SEI layer is electrochemical stable and favors ion-transport,particularly at high-rate cycling and high *** robustly shielded porous Si,with a large surface area,achieves a high initial Coulombic efficiency of 84.7%and delivers exceptional high-rate performance at 25 A g^(−1)(692 mAh g^(−1))and a high Coulombic efficiency of 99.7%over 1000 *** robust SEI constructed through a precious catalytic layer promises significant advantages for the fast development of silicon-based anode in fast-charging batteries.

关键词： Catalytic interface Mesoporous Inorganic-rich SEI Silicon anode Lithium-ion batteries

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In silico docking analysis of beta-defensin 20 against cation channel sperm-associated protein 1–4 to predict its role in the sperm maturation

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Asian Journal of Andrology 2023年第4期25卷 528-532页

作者： Luluk Yunaini Linda Erlina Fadilah Fadilah Dwi Ari Pujianto Doctoral Program for Biomedical Sciences Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia Department of Medical Biology Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia Department of Medical Chemistry Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia Bioinformatics Core Facilities Indonesia Medical Education and Research Institute(IMERI)Faculty of MedicineUniversitas IndonesiaJakarta 10430Indonesia

Beta-defensin 20(DEFB20)is widely expressed in the epididymis with gene features involved in epididymal sperm ***,the action mechanism and function of DEFB20 in sperm maturation are still *** of the important roles of beta-defensin is the ion channel *** cation channel sperm-associated protein(CatSper)alpha is an ion channel protein found on the sperm *** study aimed to investigate the interaction between DEFB20 and CatSper1–4 protein in relation to the sperm maturation *** sequences were obtained from the National Center for Biotechnology Information(NCBI).Protein modeling and validation were carried out by using the Robetta modeling server and the Ramachandran plot *** web server was used for the docking *** results revealed a natural interaction between DEFB20 and CatSper1–*** interaction occurred at the cation channel(close to the casein kinase II),ion transport protein,and kinase c phosphorylation of the CatSper1–4 active *** DEFB20 region interacting with CatSper2–4 was the beta-defensin domain,while with CatSper1 was the non-beta-defensin *** on the analysis,DEFB20 may interact with CatSperαsubunits,particularly CatsSper1,to affect ion channel activity during sperm maturation.

关键词： CatSper DEFB20 docking sperm maturation

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A novel label-free electrochemical immunosensor for the detection of heat shock protein 70 of lung adenocarcinoma cell line following paclitaxel treatment using l-cysteine-functionalized Au@MnO2/MoO3 nanocomposites

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RSC Advances 2023年第43期13卷 29847-29861页

作者： Chen, Yi-An Shie, Ming-You Ho, Chia-Che Ye, Sheng-Wen Chen, I.-Wen Peter Shih, Yu-Yin Shen, Yu-Fang Chen, Yi-Wen x-Dimension Center for Medical Research and Translation China Medical University Hospital Taichung City404332 Taiwan The Master Program for Biomedical Engineering China Medical University Taichung City406040 Taiwan Department of Biomedical Engineering China Medical University Taichung City40447 Taiwan Department of Bioinformatics and Medical Engineering Asia University Taichung City41354 Taiwan Department of Chemistry National Cheng Kung University Tainan70101 Taiwan Graduate Institute of Biomedical Sciences China Medical University Taichung City40447 Taiwan

The future trend in achieving precision medicine involves the development of non-invasive cancer biomarker sensors that offer high accuracy, low cost, and time-saving benefits for risk clarification, early detection, disease detection, and therapeutic monitoring. A facile approach for the synthesis of MoO3 nanosheets was developed by thermally oxidizing MoS2 nanosheets in air followed by thermal annealing. Subsequently, Au@MnO2 nanocomposites were prepared using a combined hydrothermal process and in situ chemical synthesis. In this study, we present a novel immunosensor design strategy involving the immobilization of antiHSP70 antibodies on Au@MnO2/MoO3 nanocomposites modified on a screen-printed electrode (SPE) using EDC/NHS chemistry. This study establishes HSP70 as a potential biomarker for monitoring therapeutic response during anticancer therapy. Impedance measurements of HSP70 on the Au@MnO2/MoO3/SPE immunosensor using EIS showed an increase in impedance with an increase in HSP70 concentration. The electrochemical immunosensor demonstrated a good linear response in the range of 0.001 to 1000 ng mL−1 with a detection limit of 0.17 pg mL−1 under optimal conditions. Moreover, the immunosensor was effective in detecting HSP70 at low concentrations in a lung adenocarcinoma cell line following Paclitaxel treatment, indicating its potential for early detection of the HSP70 biomarker in organ-on-a-chip and clinical applications. © 2023 The Royal Society of chemistry.

关键词： Nanosheets

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Deciphering the Binding Mode and Structural Perturbations in Floxuridine-Human Serum Albumin Complexation with Spectroscopic, Microscopic, and Computational Techniques

SSRN

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SSRN 2023年

作者： Tayyab, Saad Rehman, Fazal Abubakar, Mujaheed Wahidah Ridzwan, Nor Farrah Mohamad, Saharuddin B. Abd. Halim, Adyani Azizah Biochemistry Program Institute of Biological Sciences Faculty of Science Universiti Malayaand Malaysia Bioinformatics Program Institute of Biological Sciences Faculty of Science Universiti Malaya Malaysia Department of Oral and Craniofacial Sciences Faculty of Dentistry Universiti Malaya Malaysia Department of Pharmaceutical Chemistry Faculty of Pharmaceutical Sciences UCSI University Kuala Lumpur Malaysia

The binding mode of antineoplastic antimetabolite, floxuridine (FUDR), with human serum albumin (HSA), the leading carrier in blood circulation, was ascertained using multi-spectroscopic, microscopic, and computational techniques. A static fluorescence quenching was established due to decreased Ksv values with rising temperatures, suggesting FUDR-HSA complexation. UV-vis absorption spectral results also supported this conclusion. The binding constant, Ka values, were found within 9.6-7.9 × 103 M-1 at 290, 300, and 310 K, demonstrating a moderate binding affinity for the FUDR-HSA system. Thermodynamic data (ΔS = +46.35 ***-1.K-1 and ΔH = -8.77 ***-1) predicted the nature of stabilizing forces (hydrogen-bonds, hydrophobic, and van der Waals interactions) for the FUDR-HSA complex. Circular dichroism spectra displayed a minor disruption in the protein’s 2o and 3o structures. At the same time, atomic force microscopy images proved variations in the FUDR-HSA surface morphology, confirming its complex formation. The protein's microenvironment around Trp/Tyr residues was also modified, as judged by 3-D fluorescence spectra. FUDR-bound HSA showed better resistance against thermal stress. As disclosed from ligand displacement studies, the FUDR binding site was placed in subdomain IIA (Site I). Further, the molecular docking analysis corroborated the competing displacement studies. Molecular dynamics evaluations revealed that the complex achieved equilibrium during simulations, confirming the FUDR–HSA complex's stability. © 2023, The Authors. All rights reserved.

关键词： Molecular dynamics

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Targeting protein-protein interaction interfaces with antiviral N protein inhibitor in SARS-CoV-2

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Biophysical Journal 2024年第4期123卷 478-488页

作者： Hong, Jhen-Yi Lin, Shih-Chao Kehn-Hall, Kylene Zhang, Kai-Min Luo, Shun-Yuan Wu, Hung-Yi Chang, Sui-Yuan Hou, Ming-Hon Institute of Genomics and Bioinformatics and Department of Life Sciences National Chung Hsing University Taichung Taiwan Bachelor Degree Program in Marine Biotechnology College of Life Sciences National Taiwan Ocean University Keelung Taiwan Department of Biomedical Sciences and Pathobiology Virginia-Maryland College of Veterinary Medicine Virginia Polytechnic Institute and State University Blacksburg VA United States Center for Emerging Zoonotic and Arthropod-borne Pathogens Virginia Polytechnic Institute and State University Blacksburg VA United States Department of Chemistry National Chung Hsing University Taichung Taiwan Graduate Institute of Veterinary Pathobiology College of Veterinary Medicine National Chung Hsing University. Taichung Taiwan Department of Clinical Laboratory Sciences and Medical Biotechnology College of Medicine National Taiwan University Taipei Taiwan PhD Program in Medical Biotechnology National Chung Hsing University Taichung Taiwan Biotechnology Center National Chung Hsing University Taichung Taiwan

Coronaviruses not only pose significant global public health threats but also cause extensive damage to livestock-based industries. Previous studies have shown that 5-benzyloxygramine (P3) targets the Middle East respiratory syndrome coronavirus (MERS-CoV) nucleocapsid (N) protein N-terminal domain (N-NTD), inducing non-native protein-protein interactions (PPIs) that impair N protein function. Moreover, P3 exhibits broad-spectrum antiviral activity against CoVs. The sequence similarity of N proteins is relatively low among CoVs, further exhibiting notable variations in the hydrophobic residue responsible for non-native PPIs in the N-NTD. Therefore, to ascertain the mechanism by which P3 demonstrates broad-spectrum anti-CoV activity, we determined the crystal structure of the SARS-CoV-2 N-NTD:P3 complex. We found that P3 was positioned in the dimeric N-NTD via hydrophobic contacts. Compared with the interfaces in MERS-CoV N-NTD, P3 had a reversed orientation in SARS-CoV-2 N-NTD. The Phe residue in the MERS-CoV N-NTD:P3 complex stabilized both P3 moieties. However, in the SARS-CoV-2 N-NTD:P3 complex, the Ile residue formed only one interaction with the P3 benzene ring. Moreover, the pocket in the SARS-CoV-2 N-NTD:P3 complex was more hydrophobic, favoring the insertion of the P3 benzene ring into the complex. Nevertheless, hydrophobic interactions remained the primary stabilizing force in both complexes. These findings suggested that despite the differences in the sequence, P3 can accommodate a hydrophobic pocket in N-NTD to mediate a non-native PPI, enabling its effectiveness against various CoVs. © 2024 Biophysical Society

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Insights into the binding interactions of Macitentan to bovine serum Albumin: A Spectroscopic, electrochemical and computational study

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Journal of Molecular Liquids 2025年 429卷

作者： Sadak, Selenay Dindar, Çiğdem Kanbeş Kabir, Md.Zahirul Rehman, Fazal Mohamad, Saharuddin B. Yildirim, Sercan Uslu, Bengi Ankara University Faculty of Pharmacy Department of Analytical Chemistry Ankara06560 Turkey Ankara University The Graduate School of Health Sciences Ankara06110 Turkey Biochemistry Program Institute of Biological Sciences Faculty of Science University Malaya Kuala Lumpur Malaysia Faculty of Science Bioinformatics Programme Institute of Biological Sciences Malaysia Centre of Research for Computational Sciences and Informatics for Biology Bioindustry Environment Agriculture and Healthcare University of Malaya Kuala Lumpur Malaysia Karadeniz Technical University Faculty of Pharmacy Department of Analytical Chemistry Trabzon Turkey

Macitentan (MACI) is an endothelial receptor antagonist used to treat pulmonary arterial hypertension (PAH). The pharmacokinetics and therapeutic efficacy of MACI are significantly influenced by its interaction with plasma proteins, especially bovine serum albumin (BSA). In this study, spectroscopic (fluorescence and UV–visible absorption spectroscopy), electrochemical, and computational techniques were applied to explore the binding properties and interaction mechanisms between MACI and BSA. The results indicated that the MACI quenched BSA fluorescence through a static mechanism. The interaction possessed a moderate binding affinity with Ka values ranging from 1.27 × 104 to 7.25 × 104 M−1 at different temperatures. Hydrophobic forces and hydrogen bonds were identified as critical factors in stabilizing the complex based on thermodynamic parameters. The local environment of tryptophan residues in BSA was found to be altered following the addition of MACI, as revealed by synchronous and three-dimensional fluorescence spectra. The spectroscopic studies were supported by electrochemical analyses, which indicated the formation of an electro-inactive complex between MACI and BSA. From the molecular docking experiments, the most likely binding site for MACI was found to be site I of BSA. Several hydrogen bonds and hydrophobic contacts were observed during the interaction of MACI with site I of BSA. These findings provided detailed insight to understand the binding properties of MACI to BSA, which may be beneficial for medical and pharmaceutical applications in the future. © 2025 Elsevier B.V.

关键词： Hydrogen bonds

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Identifying the minimal sets of distance restraints for FRET-assisted protein structural modeling

arXiv

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arXiv 2024年

作者： Liu, Zhuoyi Grigas, Alex T. Sumner, Jacob Knab, Edward Davis, Caitlin M. O’Hern, Corey S. Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Department of Chemistry Yale University New HavenCT06520 United States Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States

Proteins naturally occur in crowded cellular environments and interact with other proteins, nucleic acids, and organelles. Since most previous experimental protein structure determination techniques require that proteins occur in idealized, non-physiological environments, the effects of realistic cellular environments on protein structure are largely unexplored. Recently, Förster resonance energy transfer (FRET) has been shown to be an effective experimental method for investigating protein structure in vivo. Inter-residue distances measured in vivo can be incorporated as restraints in molecular dynamics (MD) simulations to model protein structural dynamics in vivo. Since most FRET studies only obtain inter-residue separations for a small number of amino acid pairs, it is important to determine the minimum number of restraints in the MD simulations that are required to achieve a given root-mean-square deviation (RMSD) from the experimental structural ensemble. Further, what is the optimal method for selecting these inter-residue restraints? Here, we implement several methods for selecting the most important FRET pairs and determine the number of pairs Nr that are needed to induce conformational changes in proteins between two experimentally determined structures. We find that enforcing only a small fraction of restraints, Nr/N 0.08, where N is the number of amino acids, can induce the conformational changes. These results establish the efficacy of FRET-assisted MD simulations for atomic scale structural modeling of proteins in vivo. © 2024, CC BY.

关键词： Conformations

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Development of label-free triboelectric nanosensors as screening platforms for anti-tumor drugs

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Nano Energy 2024年 125卷

作者： Cheng, Yu-Ying Ganguly, Anindita Cheng, Yi-Yun Ortiz, Christopher Llynard D. Pal, Arnab Shah, Pramod Kaswan, Kuldeep Yang, Lee-Wei Lin, Zong-Hong Department of Biomedical Engineering National Taiwan University Taipei10617 Taiwan Institute of Biomedical Engineering National Tsing Hua University Hsinchu30013 Taiwan Internet of Senses Research Center National Tsing Hua University Hsinchu30013 Taiwan Praexisio Taiwan Inc. New Taipei221425 Taiwan Institute of Bioinformatics and Structural Biology National Tsing Hua University Hsinchu300044 Taiwan Chemical Biology and Molecular Biophysics Program Taiwan International Graduate Program Institute of Biological Chemistry Academia Sinica Taipei115 Taiwan Department of Chemistry National Tsing Hua University Hsinchu300044 Taiwan International Intercollegiate PhD Program National Tsing Hua University Hsinchu300044 Taiwan Department of Power Mechanical Engineering National Tsing Hua University Hsinchu300044 Taiwan Biomedical Artificial Intelligence PhD Program National Tsing Hua University Hsinchu300044 Taiwan Physics Division National Center for Theoretical Sciences Taipei Taiwan

This study introduces a general label-free drug screening platform with potential to support high-throughput drug screening for any protein target. Its innovation lies in quantifying the affinity of molecule-molecule interactions via voltage output variation, which achieves unprecedented selectivity and sensitivity. It combines computational analysis complemented by experimental substantiation with a solid-liquid triboelectric nanosensor. Owing to its high binding affinity, FKBP-rapamycin is used as a model system to demonstrate the platform's sensitivity. Subsequently, the research is extended to study drug interactions with an oncogenic protein ATG4B. The findings unveil the binding of S130 and Tioconazole to ATG4B, a critical cysteine protease involved in autophagy, while revealing that Dexamethasone does not bind ATG4B. This binding exerts a specific inhibitory effect on autophagic flux and triggers cancer cell apoptosis. The results support the previously verified inhibitory effects of these drugs and the effectiveness of a newly developed self-powered drug screening platform, leveraging the principles of solid-liquid contact electrification. This approach adeptly confronts enduring challenges in traditional drug development methods where biochemical assays need to be designed for each individual protein target or only time-consuming and concentration-demanding molecular interaction measurements were made available. © 2024 Elsevier Ltd

关键词： Nanosensors

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Continuity Equation of Left Invariant Gauge Field in Quantum Genotype Of Deltacron

SSRN

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SSRN 2022年

作者： Hannongbua, Supot Kanjamapornkul, Kabin Rungrotmongkol, Thanyada Department of Chemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand Biocatalyst and Environmental Biotechnology Research Unit Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok10330 Thailand

The continuity equation for the invariant gauge field of Deltacron was investigated from the replication and recombination of Delta with Omicron. The new definition of left translation of the invariant gauge field in the quantum genotype of virus and host cell was introduced. The Yang-Mills field in genetic code is an induced curvature in the parallel transport of a unified field between hydrogen bonding between three types of biomolecules. where we defined the invariant gauge field in quantum genotype. This issue allows us to identify the Poincare duality between the nteraction between the behavior field of gene expression in parasitism state and in the curvature of connection in fiber space of Spike protein folding molecule. The Chern Simons current is the anti-self-dual state of mutation between two types of interactive behavior fields in The recombination process of Deltacron was used to plot the Yang-Mills curvature directly from the underlying genetic codes. Further analysis shows that the difference between the tensor correlation with various times of Deltacron the change slope of Omicron BA.1 to the flat curve of the network correlation and closedness centrality of amino acids in receptor binding domain of Spike protein. © 2022, The Authors. All rights reserved.

关键词： Gene expression

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