Computational Insights into Acrylamide Fragment Inhibition of SARS-CoV-2 Main Protease.

The pathogen of COVID-19, SARS-CoV-2, has caused a severe global health crisis. So far, while COVID-19 has been suppressed, the continuous evolution of SARS-CoV-2 variants has reduced the effectiveness of vaccines such as mRNA-1273 and drugs such as Remdesivir. To uphold the effectiveness of vaccines and drugs prior to potential coronavirus outbreaks, it is necessary to explore the underlying mechanisms between biomolecules and nanodrugs.

Quantitative Three-Dimensional Imaging Analysis of HfO Nanoparticles in Single Cells via Deep Learning Aided X-ray Nano-Computed Tomography.

It is crucial for understanding mechanisms of drug action to quantify the three-dimensional (3D) drug distribution within a single cell at nanoscale resolution. Yet it remains a great challenge due to limited lateral resolution, detection sensitivities, and reconstruction problems. The preferable method is using X-ray nano-computed tomography (Nano-CT) to observe and analyze drug distribution within cells, but it is time-consuming, requiring specialized expertise, and often subjective, particularly with ultrasmall metal nanoparticles (NPs).

Fast extraction of three-dimensional nanofiber orientation from WAXD patterns using machine learning.

Structural disclosure of biological materials can help our understanding of design disciplines in nature and inspire research for artificial materials. Synchrotron microfocus X-ray diffraction is one of the main techniques for characterizing hierarchically structured biological materials, especially the 3D orientation distribution of their interpenetrating nanofiber networks. However, extraction of 3D fiber orientation from X-ray patterns is still carried out by iterative parametric fitting, with disadvantages of time consumption and demand for expertise and initial parameter estimates.

Rational design of MoS-supported Cu single-atom catalysts by machine learning potential for enhanced peroxidase-like activity.

Two-dimensional molybdenum disulfide (2D-MoS)-supported single atom nanomaterials with enhanced enzyme-like activities are potential substitutes for natural enzymes due to their huge specific surface areas, ease of decoration, high catalytic activity and high catalytic stability. However, their catalytic mechanism remains unclear, making the rational design of nanozymes difficult to achieve. Herein, the mechanisms have been explored to enhance the peroxidase-like activity of MoS for HO decomposition.

The incorporation of peach gum polysaccharide into soy protein based microparticles improves probiotic bacterial survival during simulated gastrointestinal digestion and storage.

The objective of this research was to investigate the in vitro gastrointestinal digestion and storage properties of Lactobacillus plantarum 550 encapsulated in soy protein isolate (SPI) and peach gum polysaccharide (PG) through spray drying. High survival rates (>8.1 Log CFU/g) were obtained for all encapsulation formulas containing PG.

Gold Nanorods Inhibit Tumor Metastasis by Regulating MMP-9 Activity: Implications for Radiotherapy.

Dysregulation of matrix metalloproteinase (MMP) is strongly implicated in tumor invasion and metastasis. Nanomaterials can interact with proteins and have impacts on protein activity, which provides a potential strategy for inhibiting tumor invasion and metastasis. However, the regulation of MMP activity by nanomaterials has not been fully determined.

Catalase-Like Nanozymes: Classification, Catalytic Mechanisms, and Their Applications.

The field of nanozymes has developed rapidly over the past decade. Among various oxidoreductases mimics, catalase (CAT)-like nanozyme, acting as an essential part of the regulation of reactive oxygen species (ROS), has attracted extensive research interest in recent years. However, CAT-like nanozymes are not as well discussed as other nanozymes such as peroxidase (POD)-like nanozymes, etc.

A bioactivated in vivo assembly nanotechnology fabricated NIR probe for small pancreatic tumor intraoperative imaging.

Real-time imaging of the tumour boundary is important during surgery to ensure that sufficient tumour tissue has been removed. However, the current fluorescence probes for bioimaging suffer from poor tumour specificity and narrow application of the imaging window used. Here, we report a bioactivated in vivo assembly (BIVA) nanotechnology, demonstrating a general optical probe with enhanced tumour accumulation and prolonged imaging window.

Rationally designed modular drug delivery platform based on intracellular peptide self-assembly.

Modulated molecular design-based intracellular self-assembly strategy has showed great potentiality in drug delivery, due to its assembling nature-resulted optimized drug biodistribution and metabolism. The modular designing concept endows the delivery system multiple functions, such as, selectivity and universality to improve the pharmacokinetics of loaded drugs. However, the accurate controlling of the self-assembling process in desired site to achieve optimal drug delivery is posed great challenges toward rational molecular design.

The Underlying Function and Structural Organization of the Intracellular Protein Corona on Graphdiyne Oxide Nanosheet for Local Immunomodulation.

Nanomaterial-biology interaction is the critical step in the fate of biomedical nanomedicines, influencing the consequent biological outcomes. Herein, we present two-dimensional carbon-based nanomaterials-graphdiyne oxide (GDYO) nanosheets that interact with an intracellular protein corona consisting of signal transducer and activator of transcription 3 (STAT3), inducing the reeducation of immunosuppressive macrophages. The interaction at the GDYO-STAT3 interface, driven by structure matching, hydrogen bonding, and salt bridges, simultaneously triggers the immune response in the tumor microenvironment, facilitating cancer immunotherapy.

Molybdenum derived from nanomaterials incorporates into molybdenum enzymes and affects their activities in vivo.

Many nanoscale biomaterials fail to reach the clinical trial stage due to a poor understanding of the fundamental principles of their in vivo behaviour. Here we describe the transport, transformation and bioavailability of MoS nanomaterials through a combination of in vivo experiments and molecular dynamics simulations. We show that after intravenous injection molybdenum is significantly enriched in liver sinusoid and splenic red pulp.