Jian Chen , Hui Wang , Li Zhang , Wanying Yan , Ruilong Sheng
{"title":"Facile preparation of PEGylated polyethylenimine polymers as vaccine carriers with reduced cytotoxicity and enhanced Interleukin-2 (IL-2) production","authors":"Jian Chen , Hui Wang , Li Zhang , Wanying Yan , Ruilong Sheng","doi":"10.1016/j.colsurfb.2023.113520","DOIUrl":"10.1016/j.colsurfb.2023.113520","url":null,"abstract":"<div><p><span>Developing low-cost, easy-to-prepare, biocompatible and highly efficient vaccine carriers is a promising approach to realize practical cancer immunotherapy<span>. In this study, through facile modification of mPEG5k-4-toluenesulfonate (mPEG5k-OTs) on PEI25k under mild conditions, a series of “stealth” mPEG5k-PEI25k polymers (PP1, PP2 and PP3) were prepared, their structures and physicochemical properties were characterized and theoretically analyzed. The polymers could bind/load ovalbumin (OVA) to form mPEG5k-PEI25k/OVA complexes as negatively charged </span></span>nanoparticles<span> with small hydrodynamic<span> particle size (80–210 nm) and narrow size distribution. Compared to PEI25k/OVA, lower cytotoxicity could be achieved on mPEG5k-PEI25k/OVA complexes in dendritic cells (DCs). In DCs-RF 33.70 T-cells co-culture system, the mPEG5k-PEI25k/OVA complexes could bring about higher IL-2 production /secretion than that of PEI25k/OVA, notably, the optimum IL-2 secretion could reach 9.3-folds of the PEI25k/OVA under serum condition (10% FBS). Moreover, the cell biological features could be optimized by selecting suitable mPEG5k-grafting ratios and/or mPEG5k-PEI25k/OVA weight ratios. Intracellular imaging results showed that the mPEG5k-PEI25k(PP3)/Rhodamine-OVA complexes mainly localized inside lysosomes. Taken together, this work provided a facile method to prepare “stealth” PEGylated-PEI25k polymers with reduced cytotoxicity, promoted OVA cross-presentation efficiency and improved serum compatibility towards cancer immunotherapy.</span></span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113520"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10067160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Monika Holubová , Juraj Kronek , Shubhashis Datta , Volodymyr Lobaz , Jiřina Hromádková , Petr Štěpánek , Martin Hrubý
{"title":"Amphiphilic (di-)gradient copoly(2-oxazoline)s are potent amyloid fibril formation inhibitors","authors":"Monika Holubová , Juraj Kronek , Shubhashis Datta , Volodymyr Lobaz , Jiřina Hromádková , Petr Štěpánek , Martin Hrubý","doi":"10.1016/j.colsurfb.2023.113521","DOIUrl":"10.1016/j.colsurfb.2023.113521","url":null,"abstract":"<div><p><em>Motivation:</em></p><p>Amyloidoses<span> are diseases caused by the accumulation of normally soluble proteins in the form of insoluble amyloids, leading to the gradual dysfunction and failure of various organs and tissues. Inhibiting amyloid formation is therefore an important therapeutic target.</span></p><p><em>Hypothesis:</em></p><p><span>We hypothesized that mono- and di-gradient amphiphilic copolymers of hydrophilic 2-(m)ethyl-2-oxazoline and hydrophobic 2-aryl-2-oxazolines may inhibit </span>amyloid fibril formation.</p><p><em>Experiments:</em></p><p><span><span>In the model system with hen egg white lysozyme (HEWL) as amyloidogenic protein we determined the effect of these polymers on the amyloid formation by making use of the </span>thioflavin<span> T fluorescence, transmission electron microscopy, </span></span>isothermal titration calorimetry<span>, and dynamic light scattering.</span></p><p><em>Findings:</em></p><p>We found that some gradient copolymers possess very potent concentration-dependent inhibitory effects on HEWL amyloid formation. Structure-activity relationship revealed that copolymers with higher ratios of aromatic monomeric units had stronger amyloid suppression effects, most plausibly due to the combination of hydrophobic and π-π interactions. The measurements also revealed that the polymers that inhibit amyloid formation most plausibly do so in the form of micelles that interact with the growing amyloid fibril ends, not with isolated HEWL molecules in solution. These findings suggest the potential use of these gradient copolymers as therapeutic agents for amyloidoses.</p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113521"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10085256","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Xuesong Liu , Xinyu Li , Shicheng Huo , Liangjing Lu , Chun Zhou , Zhanyu Li
{"title":"Magnesium bioactive glass hybrid functionalized polyetheretherketone with immunomodulatory function to guide cell fate and bone regeneration","authors":"Xuesong Liu , Xinyu Li , Shicheng Huo , Liangjing Lu , Chun Zhou , Zhanyu Li","doi":"10.1016/j.colsurfb.2023.113523","DOIUrl":"10.1016/j.colsurfb.2023.113523","url":null,"abstract":"<div><p><span>Polyetheretherketone<span> (PEEK) is being increasingly recognized as a highly promising polymer implant in orthopaedics due to its advantageous biocompatibility, favorable processability, and radiation resistance. Nonetheless, the long-term application of PEEK implants </span></span><em>in vivo</em><span> faces challenges due to unfavorable post-implantation inflammatory and immune reactions, which result in suboptimal osseointegration rates. Hence, biofunctionalizing the surface of PEEK implants emerges as a viable strategy to enhance osseointegration and increase the success rate. In this study, we developed a multifunctional PEEK implant through the </span><em>in-situ</em><span><span><span> incorporation of chitosan-coated bioactive glass </span>nanoparticles (BGNs). This approach can impart immunomodulatory properties and enhance the potential for osseointegration. The resulting biofunctionalized PEEK material exhibited multiple beneficial effects. For instance, it facilitated M2 phenotypic polarization of macrophages, diminished the expression of inflammatory factors, and enhanced the </span>osteogenic differentiation of bone marrow mesenchymal stem cells (BMSCs) </span><em>in vitro</em>. Moreover, it exhibited an improved capacity for osseointegration when tested <em>in vivo</em><span>. The findings of the experiment highlighted the pivotal and complex role of the biofunctionalized PEEK implant in maintaining typical bone immunity and metabolism. The study proposes that the application of chitosan-BGNs presents a straightforward approach to developing multifunctional implants with the ability to promote biomineralization<span> and immunomodulation, specifically tailored for orthopaedic applications.</span></span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113523"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10085258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Charge-induced low-temperature gelation of mixed proteins and the effect of pH on the gelation: A spectroscopic, rheological and coarse-grained molecular dynamics study","authors":"Osita Sunday Nnyigide, Kyu Hyun","doi":"10.1016/j.colsurfb.2023.113527","DOIUrl":"10.1016/j.colsurfb.2023.113527","url":null,"abstract":"<div><p><span>We report the gelation<span><span> of mixed proteins consisting of oppositely charged lysozyme and </span>serum albumins at various pH. The results from rheological tests showed that at a pH of 7, the gelation temperature (T</span></span><sub>gel</sub>) of the oppositely charged proteins was lower than the melting temperature (T<sub>m</sub>) of the individual protein. To ascertain the conformational state of the proteins at the observed T<sub>gel</sub>, the attenuated total-reflectance Fourier-transform infrared (ATR-FTIR) spectra of the proteins were acquired. The recorded spectra showed that the proteins were predominantly alpha helical, suggesting that the observed gelation was electrostatically triggered. However, as the solution pH was changed to acid or alkaline regime, all the proteins became similarly charged and showed T<sub>gel</sub> < T<sub>m</sub><span> which was attributed to pH-induced denaturation<span>. Surprisingly, however, the serum albumins were remarkably stable at the alkaline pH<span> of 9 and 10 but very labile at the acidic pH. In contrast, the LYZ was more stable at the acidic than alkaline pH. To understand the role of the opposite charges in the gelation, coarse-grained molecular dynamics (CGMD) simulations revealed an increase in the aggregation of the oppositely charged proteins compared with the pure or similarly charged protein mixture.</span></span></span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113527"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10494553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Tongtong Lv , Yingying Meng , Yifan Liu , Yukun Han , Hongwu Xin , Xiaochun Peng , Jinbai Huang
{"title":"RNA nanotechnology: A new chapter in targeted therapy","authors":"Tongtong Lv , Yingying Meng , Yifan Liu , Yukun Han , Hongwu Xin , Xiaochun Peng , Jinbai Huang","doi":"10.1016/j.colsurfb.2023.113533","DOIUrl":"10.1016/j.colsurfb.2023.113533","url":null,"abstract":"<div><p>Nanoparticles<span> have been widely studied in the fields of biotechnology, pharmacy, optics<span> and medicine and have broad application prospects. Numerous studies have shown significant interest in utilizing nanoparticles for chemically coating or coupling drugs, aiming to address the challenges of drug delivery, including degradability and uncertainty. Furthermore, the utilization of lipid<span> nanoparticles loaded with novel coronavirus<span> antigen mRNA to control the COVID-19 pandemic has led to a notable surge in research on nanoparticle vaccines. Hence, nanoparticles have emerged as a crucial delivery system for disease prevention and treatment, bearing immense significance. Current research highlights that nanoparticles offer superior efficacy and potential compared to conventional drug treatment and prevention methods. Notably, for drug delivery applications, it is imperative to utilize biodegradable nanoparticles. This paper reviews the structures and characteristics of various biodegradable nanoparticles and their applications in biomedicine<span> in order to inspire more researchers to further explore the functions of nanoparticles. RNA plays a pivotal role in regulating the occurrence and progression of diseases, but its inherent susceptibility to degradation poses a challenge. In light of this, we conducted a comprehensive review of the research advancements concerning RNA-containing biodegradable nanoparticles in the realm of disease prevention and treatment, focusing on cancer, inflammatory diseases, and viral infections.</span></span></span></span></span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113533"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10627492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Yalei Liu , Junfang Chang , Jie Mao , Sui Wang , Zhiyong Guo , Yufang Hu
{"title":"Dual-network hydrogels based on dynamic imine and borate ester bonds with antibacterial and self-healing properties","authors":"Yalei Liu , Junfang Chang , Jie Mao , Sui Wang , Zhiyong Guo , Yufang Hu","doi":"10.1016/j.colsurfb.2023.113528","DOIUrl":"10.1016/j.colsurfb.2023.113528","url":null,"abstract":"<div><p><span><span><span>Polymeric hydrogel materials with multiple functions are in great demand in practical biomedical scenarios. In this work, a self-healing hydrogel with both antimicrobial properties<span> was prepared using a strategy that combines dynamic imine and </span></span>borate<span> ester bonds. In this hydrogel, polyvinyl alcohol<span><span><span> (PVA) is used as the base network, and borax solution as the cross-linking agent, and borate ester bonds can be formed between these two. </span>Dialdehyde </span>carboxymethyl cellulose<span> (DCMC) was selected to cross-link with the amino groups in carboxymethyl chitosan<span> (CMCS) and polyethyleneimine (PEI) to form dynamic imine bonds. The PVA/PEI/DCMC/CMCS hydrogels prepared by double chemical cross-linking have good </span></span></span></span></span>mechanical properties<span> (maximum tensile strength<span> up to 289 KPa and strain at the break up to 1025%). Due to the uniqueness of the two chemical bonds, the hydrogel material is self-healing at room temperature<span> without additional stimulation. In addition, the inherent antibacterial properties of the raw materials in this hydrogel confer antibacterial properties, with a kill rate of up to 99% against </span></span></span></span><em>E. coli</em> and <em>S. aureus</em>. The multifunctional hydrogels developed in this study provide more ideas and references for the future application of hydrogel materials in practical scenarios.</p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113528"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10144981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"In vivo MR imaging for tumor-associated initial neovascularization by supramolecular contrast agents","authors":"Atsushi Mahara , Keigo Shima , Raghav Soni , Ryutaro Onishi , Yoshiaki Hirano , Shigeyoshi Saito , Tetsuji Yamaoka","doi":"10.1016/j.colsurfb.2023.113525","DOIUrl":"10.1016/j.colsurfb.2023.113525","url":null,"abstract":"<div><p><span>Microvascular imaging is required to understand tumor angiogenesis development; however, an appropriate whole-body imaging method has not yet been established. Here, we successfully developed a supramolecular </span>magnetic resonance<span><span><span><span> (MR) contrast agent for long-term whole-tissue observation in a single individual. Fluorescein- and Gd-chelate-conjugated polyethylene glycols (PEGs) were synthesized, and their structures were optimized. Spectroscopic and </span>pharmacokinetic analyses suggested that the fluorescein-conjugated linear and 8-arm PEGs with a </span>molecular weight<span> of approximately 10 kDa were suitable to form a supramolecular structure to visualize the microvessel structure and </span></span>blood circulation<span>. Microvascular formation was evaluated in a glioma cell transplantation model, and neovascularization around the glioma tissue at 5 days was observed, with the contrast agent leaking out into the cancer tissue. In contrast, after 12 days, microvessel structures were formed inside the glioma tissue, but the agents did not leak out. These imaging data for the first time proved that the microvessels formed inside cancer tissues at the early stage are very leaky, but that they form continuous microvessels after 12 days.</span></span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113525"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10087004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Nanoformulations based on collagenases loaded into halloysite/Veegum® clay minerals for potential pharmaceutical applications","authors":"Marina Massaro , Giulio Ghersi , Raquel de Melo Barbosa , Simona Campora , Salvatrice Rigogliuso , Rita Sànchez-Espejo , César Viseras-Iborra , Serena Riela","doi":"10.1016/j.colsurfb.2023.113511","DOIUrl":"10.1016/j.colsurfb.2023.113511","url":null,"abstract":"<div><p><span><span><span>The design and development of nanomaterials<span> capable of penetrate cancer cells is fundamental when anticancer therapy is involved. The use of </span></span>collagenase (Col) is useful since this </span>enzyme can degrade collagen, mainly present in the tumor extracellular matrix. However, its use is often limited since collagenase suffers from inactivation and short half-life. Use of recombinant ultrapure collagenase or </span>carrier systems<span><span> for their delivery are among the strategies adopted to increase the enzyme stability<span>. Herein, based on the more stability showed by recombinant enzymes and the possibility to use them in anticancer therapy, we propose a novel strategy to further increase their stability by using halloysite nanotubes (HNTs) as carrier. ColG and ColH were supramolecularly loaded onto HNTs and used as fillers for Veegum gels. The systems could be used for potential local administration of collagenases for solid tumor treatment. All techniques adopted for characterization showed that halloysite interacts with collagenases in different ways depending with the Col considered. Furthermore, the hydrogels showed a very slow release of the collagenases within 24 h. Finally, </span></span>biological assays were performed by studying the digestion of a type-I collagen matrix highlighting that once released the Col still possessed some activity. Thus we developed carrier systems that could further increase the high recombinant collagenases stability, preventing their inactivation in future in vivo applications for potential local tumor treatment.</span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113511"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10383280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Nanoengineered phosphorus doped graphitic carbon nitride based ultrasensitive biosensing platform for Swine flu detection","authors":"Vishakha Nirbhaya , Ramesh Chandra , Suveen Kumar","doi":"10.1016/j.colsurfb.2023.113504","DOIUrl":"10.1016/j.colsurfb.2023.113504","url":null,"abstract":"<div><p><span>In the present study, we developed an amino-polyindole modified phosphorus doped graphitic carbon nitride<span> nanomaterial (APIN/P-g-C</span></span><sub>3</sub>N<sub>4</sub><span>) based immunosensing biochip<span> for Serum amyloid A (SAA) biomarker towards early diagnosis of Swine flu. The P-g-C</span></span><sub>3</sub>N<sub>4</sub><span> was synthesis via polycondensation and functionalized with APIN. Further, the biochip was fabricated by modifying the working area of SPE with APIN/P-g-C</span><sub>3</sub>N<sub>4</sub> using drop cast method, APIN introduced the larger loading of -NH<sub>2</sub> group moieties onto P-g-C<sub>3</sub>N<sub>4</sub> matrix and benefitted to reinforced the biomolecules via covalent linkages. The monoclonal anti-SAA was conjugated onto APIN/P-g-C<sub>3</sub>N<sub>4</sub><span>/SPE using EDC-NHS chemistry<span><span><span><span> and BSA<span> was added for non-specific site blocking. The structural, chemical, composition and </span></span>morphological characteristics<span> of the synthesized, functionalized nanomaterial and fabricated biochips were investigated by XRD, </span></span>XPS<span>, FT-IR spectroscopy, SEM, FE-SEM and TEM techniques. Further, the electrochemical characterization and response studies of fabricated biochip were analyzed using the CV and </span></span>DPV techniques. Based on the analytical performance of the proposed immunosensing biochip i.e. BSA/anti-SAA/APIN/P-g-C</span></span><sub>3</sub>N<sub>4</sub><span>/SPE, it is capable to detect SAA protein with ultra sensitivity of 79.5 μA log (mL ng</span><sup>−1</sup>) cm<sup>−2</sup>, ultralow limit of detection of 5 ng mL<sup>−1</sup> and wider linear detection range of 5 ng mL<sup>−1</sup>-500 μg mL<sup>−1</sup> with quick response time of 10 min. Moreover, the fabricated immunosensing biochips was used to analyse SAA protein in spiked serum samples and the achieved results demonstrated the good agreement with the electrochemical response observed in standard SAA protein samples in analytical solution. The proposed biochip can provide insights for developing a wide range of clinical screening tools for detecting various contagious diseases.</p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"230 ","pages":"Article 113504"},"PeriodicalIF":5.8,"publicationDate":"2023-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10383282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Haokang He , Lin Li , Yongsheng Wu , Daohui Zhao , Jie Liu , Jian Zhou
{"title":"Simulation insights into the lipase adsorption on zeolitic imidazolate framework-8","authors":"Haokang He , Lin Li , Yongsheng Wu , Daohui Zhao , Jie Liu , Jian Zhou","doi":"10.1016/j.colsurfb.2023.113540","DOIUrl":"https://doi.org/10.1016/j.colsurfb.2023.113540","url":null,"abstract":"<div><p><span><span><span><span>Zeolitic imidazolate frameworks (ZIFs) have recently emerged as immobilization matrices for biomolecules, most notably </span>enzymes. Understanding the key factors that dominate the enzyme's </span>catalytic activity on/in ZIFs is crucial for the development of new immobilization matrices. In this work, a combination of the parallel tempering </span>Monte Carlo simulation<span> and all-atom molecular dynamics simulation<span> is performed to study the orientation and conformation of the Candida rugose lipase (CRL) adsorbed on oppositely charged and neutral ZIF-8 (i.e., ZIF-8-COOH, ZIF-8-NH</span></span></span><sub>2</sub>, and ZIF-8-neutral) surfaces. The results show that CRL could adsorb on all ZIF-8 surfaces, with an ordered orientation obtained on charged ZIF-8 surfaces. ZIF-8-NH<sub>2</sub><span><span> is a good candidate for CRL immobilization since it can maximize the catalytic activity of CRL. The native conformation of CRL is well preserved on all three surfaces due to the partially water-containing surface of ZIF-8. The results could provide theoretical support for the application of porous materials in </span>enzyme immobilization.</span></p></div>","PeriodicalId":279,"journal":{"name":"Colloids and Surfaces B: Biointerfaces","volume":"231 ","pages":"Article 113540"},"PeriodicalIF":5.8,"publicationDate":"2023-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"6709467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}