ACS Applied Bio Materials最新文献

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Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-07 DOI: 10.1021/acsabm.4c01507
Basant Roondhe, Rajeev Ahuja, Wei Luo
{"title":"Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT.","authors":"Basant Roondhe, Rajeev Ahuja, Wei Luo","doi":"10.1021/acsabm.4c01507","DOIUrl":"10.1021/acsabm.4c01507","url":null,"abstract":"<p><p>An extensive amount of research has been focused on the development of state-of-the-art methodologies for drug administration. In this study, we have utilized density functional theory (DFT) for assessing the ability of a Twin monolayer of boron nitride and graphene, i.e., Twin-BN and Twin-Gr monolayer, as a carrier for delivering four anticancer drugs (ACDs) 5-fluorouracil (5-FU), gemcitabine (GC), cyclophosphamide (CP), and mercaptopurine (6-MP). Also, the properties of all drug molecules along with the Twin-BN and Twin-Gr and the complex of the ACD-Twin-BN/Gr monolayer were investigated to explore the usefulness of the Twin-BN and Twin-Gr monolayer as ACD carrier. The interaction between the monolayers and ACDs confirmed that the adsorption is feasible as the adsorption energy ranged from -0.41 eV to -0.95 eV in the case of Twin-BN, while it ranged from -0.43 eV to -0.61 eV in the case of Twin-Gr. Additionally, the change in the band gap of the Twin-BN and Twin-Gr monolayers after the adsorption of ACDs was considerable. We can conclude that among both monolayers, Twin-BN can be utilized as a highly effective carrier for delivering ACDs. Our findings showed that the monolayer Twin-BN could be explored as a drug transporter for highly efficient carrying of the considered ACDs.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2015-2026"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11921028/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143370103","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Biomimetic Elastomer-Clay Nanocomposite Hydrogels with Control of Biological Chemicals for Soft Tissue Engineering and Wound Healing.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-20 DOI: 10.1021/acsabm.4c01944
Sungkwon Yoon, Biqiong Chen
{"title":"Biomimetic Elastomer-Clay Nanocomposite Hydrogels with Control of Biological Chemicals for Soft Tissue Engineering and Wound Healing.","authors":"Sungkwon Yoon, Biqiong Chen","doi":"10.1021/acsabm.4c01944","DOIUrl":"10.1021/acsabm.4c01944","url":null,"abstract":"<p><p>Resilient hydrogels are of great interest in soft tissue applications, such as soft tissue engineering and wound healing, with their biomimetic mechanical and hydration properties. A critical aspect in designing hydrogels for healthcare is their functionalities to control the surrounding biological environments to optimize the healing process. Herein, we have created an elastomer-clay nanocomposite hydrogel system with biomimetic mechanical behavior and sustained drug delivery of bioactive components and malodorous diamine-controlling properties. These hydrogels were prepared by a combined approach of melt intercalation of poly(ethylene glycol) and montmorillonite clay, followed by <i>in situ</i> cross-linking with a branched poly(glycerol sebacate) prepolymer. The hydration, vapor transmission, and surface wettability of the hydrogels were readily controlled by varying the clay content. Their mechanical properties were also modulated to mimic the Young's moduli (ranging between 12.6 and 105.2 kPa), as well as good flexibility and stretchability of soft tissues. A porous scaffold with interconnected pore structures as well as full and instant shape recovery was fabricated from a selected nanocomposite to demonstrate its potential applications as soft tissue scaffolds and wound healing materials. Biodegradability and biocompatibility were tested <i>in vitro</i>, showing controllable degradation kinetics with clay and no evidence of cytotoxicity. With the high surface area and absorption capacity of the clay, sustained drug delivery of a proangiogenic agent of 17β-estradiol as a model drug and the ability to control the malodorous diamines were both achieved. This elastomer-clay nanocomposite hydrogel system with a three-dimensional interconnected porous scaffold architecture and controllable hydration, mechanical, and biodegradable properties, as well as good biocompatibility and the ability to control the biological chemical species of the surrounding environments, has great potential in soft tissue engineering and wound healing.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2492-2505"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11921026/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143456234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Osteogenesis Differentiation and Molecular Mechanism Study of a Si and Mg Dual-Ion System Based on mRNA Transcriptomic Sequencing Analysis.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-22 DOI: 10.1021/acsabm.4c01937
Xinyuan Yuan, Tingting Wu, Teliang Lu, Jiandong Ye
{"title":"Osteogenesis Differentiation and Molecular Mechanism Study of a Si and Mg Dual-Ion System Based on mRNA Transcriptomic Sequencing Analysis.","authors":"Xinyuan Yuan, Tingting Wu, Teliang Lu, Jiandong Ye","doi":"10.1021/acsabm.4c01937","DOIUrl":"10.1021/acsabm.4c01937","url":null,"abstract":"<p><p>Both silicon (Si) and magnesium (Mg) ions play essential roles in bone health. However, the precise mechanisms by which these two ions enhance osteogenic differentiation remain to be fully elucidated. Herein, a Si-Mg dual-ion system was designed to investigate the effects of Si and Mg ions on the cytological behavior of mouse bone marrow mesenchymal stem cells (mBMSCs). The molecular mechanism of the Si-Mg dual-ion system regulating osteogenic differentiation of mBMSCs was investigated by transcriptome sequencing technology. In the single-ion system, the Si group with concentrations of 1.5 and 0.75 mM exhibited good combined effects (cell proliferation, alkaline phosphatase (ALP) activity, and osteogenic differentiation gene expression (Runx2, OPN, and Col-I)) of mBMSCs. The Mg group with concentrations of 5 and 2.5 mM showed better combined effects (cell proliferation, ALP activity, and osteogenic differentiation gene expression) of mBMSCs. In the dual-ion system, the silicon (0.75 mM)-magnesium (2.5 mM) experimental group significantly enhanced the proliferation, ALP activity, and osteogenesis-related gene expression (Runx2, OPN, and Col-I) of mBMSCs. The analysis of transcriptome sequencing results showed that Mg ions had a certain pro-stem cell osteogenic differentiation regulatory effect. Si ions had a stronger regulation on osteogenic differentiation than the Mg ions. The regulation of osteogenic differentiation by Si-Mg dual ions was synergistically enhanced compared to that of a single ion. In addition, the transforming growth factor beta (TGF-β) signaling pathway and mitogen-activated protein kinase (MAPK) signaling pathway were involved in mediating the pro-stem cell osteogenic differentiation by Si-Mg dual ions. This study sheds light on investigating the molecular mechanism of dual-ion regulation of the osteogenic differentiation of mBMSCs and enriches the theory of ion-regulating osteogenic differentiation.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2482-2491"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143475868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Introducing the Inaugural Early Career Board Members in ACS Applied Bio Materials.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 DOI: 10.1021/acsabm.5c00414
Shu Wang, Xing Yi Ling
{"title":"Introducing the Inaugural Early Career Board Members in <i>ACS Applied Bio Materials</i>.","authors":"Shu Wang, Xing Yi Ling","doi":"10.1021/acsabm.5c00414","DOIUrl":"https://doi.org/10.1021/acsabm.5c00414","url":null,"abstract":"","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":"8 3","pages":"1745-1748"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143646409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Introducing the Inaugural Early Career Board Members in ACS Applied Bio Materials
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 DOI: 10.1021/acsabm.5c0041410.1021/acsabm.5c00414
Shu Wang,  and , Xing Yi Ling, 
{"title":"Introducing the Inaugural Early Career Board Members in ACS Applied Bio Materials","authors":"Shu Wang,&nbsp; and ,&nbsp;Xing Yi Ling,&nbsp;","doi":"10.1021/acsabm.5c0041410.1021/acsabm.5c00414","DOIUrl":"https://doi.org/10.1021/acsabm.5c00414https://doi.org/10.1021/acsabm.5c00414","url":null,"abstract":"","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":"8 3","pages":"1745–1748 1745–1748"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143631528","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mechanical, Thermal, and Rheological Properties of Fish-Porcine Gelatin Microparticle Composites for Advanced 3D Biofabrication.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-03-03 DOI: 10.1021/acsabm.4c01977
Syed M Q Bokhari, Mecit A Alioglu, Grace L Voronin, Jeffrey M Catchmark
{"title":"Mechanical, Thermal, and Rheological Properties of Fish-Porcine Gelatin Microparticle Composites for Advanced 3D Biofabrication.","authors":"Syed M Q Bokhari, Mecit A Alioglu, Grace L Voronin, Jeffrey M Catchmark","doi":"10.1021/acsabm.4c01977","DOIUrl":"10.1021/acsabm.4c01977","url":null,"abstract":"<p><p>Driven by the increasing need for the biofabrication of complex hydrogels, this work introduces a class of fish-porcine composite hydrogels that combine rapid, tunable photo-cross-linking with microparticle reinforcement for advanced 3D printing. Here, precross-linked porcine gelatin (methacrylated porcine gelatin, MPG) microparticles are incorporated into a methacrylated fish gelatin (MFG) matrix to produce robust yet easily processable hydrogels. Nuclear magnetic resonance (NMR) confirmed the degree of methacrylation, while scanning electron microscopy (SEM) revealed the hierarchical porosity vital for tissue integration. Detailed Mastersizer measurements characterized the size distributions of the MPG microparticles, and rheological tests demonstrated the composite hydrogels' strong shear-thinning behavior, an essential trait for extrusion-based and embedded 3D printing. Thermal (TGA, DSC) and mechanical (compression) analyses show that the microparticle-reinforced hydrogels achieve improved thermal stability, adjustable mass swelling ratio, and customizable compressive moduli. As a proof of concept, these composites are validated in digital light processing (DLP) printing of microfluidic constructs and as a support bath for embedded printing of complex geometries. This platform provides a unique synergy of easy UV cross-linkability, tunable mechanical features, and 3D printing versatility. This advancement underscores the potential of these materials as a foundational platform in tissue engineering, opening new avenues for creating complex, biocompatible structures with customizable properties.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2614-2628"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143602936","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nanoparticle O2 Carrier Composed of a Polymerized Stroma-Free Hemoglobin Core and Serum Albumin Shell as a Red Blood Cell Alternative in Hemorrhagic Shock Therapy.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-13 DOI: 10.1021/acsabm.4c01901
Natsumi Kohyama, Koki Takamine, Wataru Okamoto, Taiga Yamada, Masatoshi Yamaguchi, Mitsutomo Kohno, Ryota Tochinai, Teruyuki Komatsu
{"title":"Nanoparticle O<sub>2</sub> Carrier Composed of a Polymerized Stroma-Free Hemoglobin Core and Serum Albumin Shell as a Red Blood Cell Alternative in Hemorrhagic Shock Therapy.","authors":"Natsumi Kohyama, Koki Takamine, Wataru Okamoto, Taiga Yamada, Masatoshi Yamaguchi, Mitsutomo Kohno, Ryota Tochinai, Teruyuki Komatsu","doi":"10.1021/acsabm.4c01901","DOIUrl":"10.1021/acsabm.4c01901","url":null,"abstract":"<p><p>A wide array of artificial O<sub>2</sub> carriers based on hemoglobin (Hb) has been developed to serve as substitutes for red blood cells (RBCs). Nevertheless, the prevention of heme-iron oxidation within Hb remains a critical challenge. In this study, we synthesized a nanoparticle O<sub>2</sub> carrier comprising a polymerized stromal-free Hb (SFHb) core covered with a human serum albumin shell, designated as SFHbNP. With an optimized particle size of approximately 30 nm, SFHbNPs are engineered to evade uptake by the reticuloendothelial system in various organs. We characterized the physicochemical properties and biochemical functions of SFHbNPs, demonstrating that the incorporation of trace amounts of the antioxidant enzyme catalase within the core effectively suppresses Hb autoxidation. The SFHbNP solution exhibited excellent compatibility with human blood and demonstrated no cytotoxicity toward human endothelial cells. Moreover, its extended circulatory retention enabled preclinical evaluation in animal models. In a rat model of 50% hemorrhagic shock, administration of SFHbNP solution achieved full resuscitation, as evidenced by the restoration of circulatory parameters. Serum biochemistry tests and histopathological analyses of major organs indicated no adverse effects. Comprehensive <i>in vitro</i> and <i>in vivo</i> studies confirm the safety and potential efficacy of SFHbNPs as a promising RBC alternative in transfusion medicine.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2397-2407"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143404880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Poloxamer 407-Based Hydrogels Containing Rutin Increase the In Vitro and In Vivo Wound Healing Phenomena.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-12 DOI: 10.1021/acsabm.4c01452
Elena Giuliano, Agnese Gagliardi, Anam Farhan, Silvia Voci, Nicola Costa, Stefania Bulotta, Vincenzo Mollace, Ernesto Palma, Muhammad Majid, Donato Cosco
{"title":"Poloxamer 407-Based Hydrogels Containing Rutin Increase the In Vitro and In Vivo Wound Healing Phenomena.","authors":"Elena Giuliano, Agnese Gagliardi, Anam Farhan, Silvia Voci, Nicola Costa, Stefania Bulotta, Vincenzo Mollace, Ernesto Palma, Muhammad Majid, Donato Cosco","doi":"10.1021/acsabm.4c01452","DOIUrl":"10.1021/acsabm.4c01452","url":null,"abstract":"<p><p>Rutin is a flavonoid glycoside found in many plants, known for its various pharmacological properties. However, its therapeutic potential is limited by its low water solubility, which restricts its bioavailability. Poloxamer 407 (P407) is a multifunctional excipient, which has proven effective in delivering poorly water-soluble drugs and promoting the healing process. Based on this information, this study investigates the wound healing potential of rutin-loaded P407 hydrogels, as an innovative pharmaceutical formulation. In vitro scratch assays on human keratinocytes revealed that combining rutin with P407 significantly enhances cell proliferation as compared to the single components. Moreover, the proposed hydrogel improved wound healing more effectively in rats than the free drug or the commercial wound dressing DuoDERM. Histological analyses confirmed that the formulation increased epithelialization and collagen synthesis in injured epidermises. These findings provide a strong rationale for the use of rutin-loaded P407 hydrogels for the treatment of skin injuries.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"1972-1983"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143404881","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Electric Field Polarity Controls Distribution of Viral Bioreceptors within Near-Field Electrospun Biohybrid Microfiber Optical Biosensors.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-15 DOI: 10.1021/acsabm.4c01761
Stephen T Hsieh, Jordyn M Watkins, Zaira Alibay, Joshua M Plank, Kalie Inouye, Nosang V Myung, Elaine D Haberer
{"title":"Electric Field Polarity Controls Distribution of Viral Bioreceptors within Near-Field Electrospun Biohybrid Microfiber Optical Biosensors.","authors":"Stephen T Hsieh, Jordyn M Watkins, Zaira Alibay, Joshua M Plank, Kalie Inouye, Nosang V Myung, Elaine D Haberer","doi":"10.1021/acsabm.4c01761","DOIUrl":"10.1021/acsabm.4c01761","url":null,"abstract":"<p><p>Microorganisms (e.g., bacteria, fungi, and viruses) add indispensable functionality to a range of electrospun polymer materials and devices. The optimal distribution of bioactive agents on either the interior or exterior of the fiber is application-specific. Current microbe surface immobilization strategies and core-confinement techniques continue to pose a number of challenges. Here, we explore a simple strategy, utilizing electrostatic forces, to control the migration and surface concentration of the M13 bacteriophage within near-field electrospun poly(vinyl alcohol) (PVA) microfibers. Both the surface charge of the electrospun virus and the applied electric field polarity altered microbe placement. When doped with Rhodamine 6G (R6G), the circular microfiber cross sections formed active whispering gallery mode (WGM) resonators. These relatively high-quality (<i>Q</i>) optical cavities enabled us to sensitively probe the virus content of their outer layer, while functioning as label-free optical biosensors with phage-based streptavidin biorecognition elements. Coulomb forces displayed significant control over M13 surface coverage during near-field electrospinning, increasing biosensor response by nearly a factor of 4 to 1310 nM streptavidin. These findings are an important demonstration of electrostatic forces as a simple, yet adaptable method to enhance biohybrid fiber functionality and performance by tailoring microbe distribution.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2242-2250"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143424449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Design and Characterization of pH-Responsive DGEA-Derived Peptide Scaffolds: A Comprehensive Molecular Dynamics Simulation Study.
IF 4.6
ACS Applied Bio Materials Pub Date : 2025-03-17 Epub Date: 2025-02-17 DOI: 10.1021/acsabm.4c01926
Aditya Swaroop Chaudhary, Chandrima Modak, Bhavinkumar Gayakvad, Indrani Biswas, Alok Jain
{"title":"Design and Characterization of pH-Responsive DGEA-Derived Peptide Scaffolds: A Comprehensive Molecular Dynamics Simulation Study.","authors":"Aditya Swaroop Chaudhary, Chandrima Modak, Bhavinkumar Gayakvad, Indrani Biswas, Alok Jain","doi":"10.1021/acsabm.4c01926","DOIUrl":"10.1021/acsabm.4c01926","url":null,"abstract":"<p><p>Peptide-based, functionally active, stimuli-responsive biomaterials hold immense potential for diverse biomedical applications. Functionally active motifs of extracellular matrix (ECM) proteins, when conjugated with self-assembling peptides (SAP) or polymers, demonstrate significant promise in the development of such bioactive scaffolds. However, synthesis complexity, high associated costs, limited functionality, and potential immune responses present significant challenges. This study explores collagen-I-derived DGEA motif-based SAPs, incorporating modifications such as salt bridge pairing, charged and polar residues, hydrophobic residues, amyloidogenic sequences, and non-ECM motifs, to develop stimuli-responsive, functionally active scaffolds. Extensive molecular dynamics (MD) simulations, totaling 16.7 μs, were conducted on 20 systematically designed peptide systems. These simulations also characterized the stimuli-responsive properties of the peptides, focusing on pH and temperature responsiveness. Among the 20 designs, three peptide systems─DGEA-SBD, DGEA-SBE (salt-bridge modifications), and DGEA-F4 (with hydrophobic residue addition at the C-terminus)─successfully formed large, stable, and bioactive scaffolds. These systems exhibited enhanced aggregation (greater than 90%) and improved interpeptide hydrogen bonding (more than 30 bonds) while maintaining the accessibility of functional motifs (60-70% availability) compared to the unmodified DGEA motif. Notably, the DGEA-SBD and DGEA-SBE peptides showed a transition from small, unstable, uneven gel-like structures to large, stable, uniform, and functionally active scaffolds as the pH shifted from 3.0 to physiological pH. Comprehensive MD simulation studies demonstrated that these designed peptides exhibit increased aggregation and enhanced interpeptide hydrogen bonding while retaining their functional activity under various physiological conditions, highlighting their promising potential for biomedical applications.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":" ","pages":"2459-2468"},"PeriodicalIF":4.6,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143439271","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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