Impact of Glycosylation of Apolipoprotein D on Its Interaction with Gold Nanoparticles: Insights from Molecular Dynamics Simulations.

Efficient delivery of nanoparticles (NPs) as carriers for biochemical substances is crucial in various biomedical applications. In this study, we systematically investigate the interactions between glycosylated and nonglycosylated forms of Apolipoprotein D (ApoD) with gold nanoparticles (AuNPs) functionalized with different polymer coatings, including polyethylene glycol (PEG) and zwitterionic polymers. Using all-atom molecular dynamics simulations, we demonstrate that glycosylation significantly enhances the adsorption behavior of ApoD on AuNP surfaces, with the extent of this enhancement being dependent on the type (especially the charge property) of the polymer coatings.

[Study on the regularity of acupoint selection and compatibility of acupuncture and moxibustion in the treatment of Parkinson's disease based on complex network analysis].

Objectives: To analyze the regularity of acupoint selection and compatibility of acupuncture and moxibustion for Parkinson's disease (PD) using complex network analysis technology, so as to provide the basis and treatment strategies for clinical acupuncture and moxibustion treatment of PD.

Methods: Relevant literature published in databases of China National Knowledge Infrastructure (CNKI), Wanfang, VIP, PubMed, and Web of Science from the inception to December of 2023 was retrieved. The literature was screened based on inclusion and exclusion criteria to establish a prescription database for acupuncture treatment of PD.

Perovskite-Type CaVO Nanocomposite as High-Performance Anode Material for Lithium-Ion Batteries.

Electric vehicles' rapid development has put higher requirements on the performance of lithium-ion batteries (LIBs). However, the specific capacity of a commercial graphite anode (372 mAh g) has become the bottleneck for further improvement. Therefore, it is urgent to develop novel anode materials with superior performance.

Halide mediated modulation of magnetic interaction and anisotropy in dimeric Co(II) complexes.

The burgeoning interest in the field of molecular magnetism is to perceive the high magnetic anisotropy in different geometries of metal complexes and hence to draw a magneto-structural correlation. Despite a handful of examples to exemplify the magnetic anisotropy in various coordination geometries of mononuclear complexes, the magnetic anisotropies for two different coordination geometries are underexplored. Employing an appropriate synthetic strategy utilizing the ligand LH [2,2'-{(1,1')-pyridine2,6-diyl-bis(methaneylylidine)}-bis(azaneylylidine)diphenol] and cobalt halide salts in a 1 : 2 stoichiometric ratio in the presence of triethylamine allowed us to report a new family of dinuclear cobalt complexes [CoII2X(L)(P)(Q)]·S with varying terminal halides [X = Cl, P = CHCN, Q = HO, S = HO (1), X = Br, P = CHCN, Q = HO, S = HO (2), X = I, P = CHCN, and Q = CHCN (3)].

[Clinical characteristics of children on prolonged mechanical ventilation due to different primary diseases].

Objectives: To investigate the differences in clinical characteristics among children on prolonged mechanical ventilation (PMV) due to different primary diseases.

Methods: A retrospective analysis was performed on the clinical data of 59 pediatric patients requiring PMV from July 2017 to September 2022. According to the primary disease, they were divided into respiratory disease (RD) group, central nervous system (CNS) group, neuromuscular disease (NMD) group, and other disease group.

Two new sesquiterpenoid glycoside compounds from the calyces of L. var. Mast. Makino.

Two new sesquiterpenoid glycosides, 8 ()-eudesmane-1,3,11 (13)-triene-2-one -12---D-glucopyranoside () and dmetelisproside B (), together with ten known compounds (-) were isolated from calyces of L. var. (Mast.

Recent Developments of Nontraditional Single-Molecule Toroics.

Single-molecule toroics (SMTs), defined as a type of molecules with toroidal arrangement of magnetic moment associated with bi-stable non-magnetic ground states, are promising candidates for high-density information storage and the development of molecule based multiferroic materials with linear magneto-electric coupling and multiferroic behavior. The design and synthesis of SMTs by arranging the magnetic anisotropy axis in a circular pattern at the molecular level have been of great interest to scientists for last two decades since the first detection of the SMT behavior in the seminal Dy molecules. Dy ion has long been the ideal candidate for constructing SMTs due to its Kramer ion nature as well as high anisotropy.

Drug-repurposing by virtual and experimental screening of PFKFB3 inhibitors for pancreatic cancer therapy.

Pancreatic cancer (PC) is the most frequently occurring cancer, with few effective treatments and a 5-year survival rate of only about 11%. It is characterized by stiff interstitium and pressure on blood vessels, leading to an increased glycolytic metabolism. PFKFB3 plays an important role in glycolysis, and its products (fructose-2,6-bisphosphate), which are allosteric PFK1 activators, limit the glycolytic rate.

[Application and prospect of natural active ingredients of traditional Chinese medicine in immunological adjuvant for influenza vaccine].

Vaccination is an effective method for preventing influenza, and adjuvants can enhance the immune response intensity and persistence of influenza vaccines. However, there are currently shortcomings in clinical adjuvant approvals, ineffectiveness against weak antigens, and a tendency to cause headaches. Therefore, the development of safe and effective novel adjuvants for influenza vaccines is particularly important to enhance vaccine immunogenicity and safety.

Application of radiomics based on chest CT-enhanced dual-phase imaging in the immunotherapy of non-small cell lung cancer.

Objective: To explore the value of applying computed tomography (CT) radiomics based on different CT-enhanced phases to determine the immunotherapeutic efficacy of non-small cell lung cancer (NSCLC).

Methods: 106 patients with NSCLC who underwent immunotherapy are randomly divided into training (74) and validation (32) groups. CT-enhanced arterial and venous phase images of patients before treatment are collected.

Peroxido-bridged chiral double-decker dysprosium macrocycles.

Lanthanide peroxides show high reactivity in oxidative coupling of methane (OCM). However, the number of isolated and structurally characterized molecular species remains relatively small. To the best of our knowledge, homochiral molecule-based lanthanide peroxides have not been reported.

A nomogram to predict ventricular thrombus in dilated cardiomyopathy patients.

Background: VT (Ventricular Thrombus) is a serious complication of dilated cardiomyopathy (DCM). Our goal is to develop a nomogram for personalized prediction of incident VT in DCM patients.

Methods: 1267 patients (52.

Effect of maleylation and denaturation of human serum albumin on its interaction with scavenger receptors.

The specific recognition of serum proteins by scavenger receptors is critical and fundamental in many biological processes. However, the underlying mechanism of scavenger receptor-serum protein interaction remains elusive. In this work, taking scavenger receptors class A1 (SR-A1) as an example, we systematically investigate its interaction with human serum albumin (HSA) at different states through a combination of molecular docking and all-atom molecular dynamics simulations.

CCK regulates osteogenic differentiation through TNFα/NF-κB in peri-implantitis.

Objective: Peri-implantitis is characterized by peri-implant mucositis and alveolar bone resorption. This study investigated cholecystokinin () expression and the mechanism underlying its involvement in peri-implantitis.

Methods: mRNA sequencing was performed using the Gene Expression Omnibus database GSE106090.

A scheme for rapid evaluation of the intermolecular three-body polarization effect in water clusters.

The ability to accurately and rapidly evaluate the intermolecular many-body polarization effect of the water system is very important for computer simulations of biomolecule in aqueous. In this paper, a scheme is proposed based on the polarizable dipole-dipole interaction model and used to rapidly estimate the intermolecular many-body polarization effect in water clusters. We use a bond-dipole-based polarization function to evaluate the polarization energy.

Enhancing magnetic relaxation through subcomponent self-assembly from a Dy to Dy grid.

The subcomponent self-assembly of 4,6-dihydrazinopyrimidine and -vanillin/salicylaldehyde with different Dy salts leads to the formation of Dy (1-3) and grid-like Dy (4) compounds with formulas of [DyL(DMF)(NO)]·2DMF (1), [DyL(CHCOO)(CHOH)]·10HO (2), [DyL'(CHCOO)(CHOH)]·2HO·2CHOH (3) and [DyNaL(μ-OH)(PhCOO)(CHOH)(HO)]·CHCN·2CHOH·7HO (4). In all cases, the Dy ions are nine coordinate but the different features of coordinated solvent molecules and anions result in diverse coordination geometries in their respective structures. Notably, by introducing various axial coordinating anions with different electronegativities (NO, CHCOO and CHCOO), the effective energy barriers were progressively enhanced (52-207 K) in this system.

Chiral All-Nitrogen-Coordinated Dysprosium Single-Molecule Magnets.

Two pairs of chiral end-on azido-bridged dinuclear hexaazamacrocycles, [Dy (L ) (N ) Cl ](BPh ) (1R/1S) and [Dy (L ) (N ) ]Cl (2R/2S) (L is hexaazamacrocyclic neutral Schiff base ligand derived from 2,6-diformylpyridine and (1R, 2R)/(1S, 2S)-diaminocyclohexane), were constructed by adjusting the molar ratio of sodium azide to Dy(III) macrocycle precursor. Structural analyses reveal that all Dy(III) centers in complexes 1R/1S and 2R/2S are nine-coordinate with hula-loop coordination geometry, and the differences between 1R/1S and 2R/2S are the terminal coordination anion and counter anion. Magnetic studies indicate that complex 2S displays typical SMM behaviors under a zero dc field, whereas 1S just shows slow relaxation of magnetization resulting from a relatively weak axial crystal field.

Effect of the Graphene Nanosheet on Functions of the Spike Protein in Open and Closed States: Comparison between SARS-CoV-2 Wild Type and the Omicron Variant.

The spread of coronavirus disease 2019 caused by SARS-CoV-2 and its variants has become a global health crisis. Although there were many attempts to use nanomaterials-based devices to fight against SARS-CoV-2, it still remains elusive as to how the nanomaterials interact with SARS-CoV-2 and affect its biofunctions. Here, taking the graphene nanosheet (GN) as the model nanomaterial, we investigate its interaction with the spike protein in both WT and Omicron by molecular simulations.

Subcomponent self-assembly of circular helical Dy(L) and bipyramid Dy(L) architectures directed second-order template effects.

metal-templated (hydrazone) condensation also called subcomponent self-assembly of 4,6-dihydrazino-pyrimidine, -vanillin and dysprosium ions resulted in the formation of discrete hexa- or dodecanuclear metallosupramolecular Dy(L) or Dy(L) aggregates resulting from second-order template effects of the base and the lanthanide counterions used in these processes. XRD analysis revealed unique circular helical or tetragonal bipyramid architectures in which the bis(hydrazone) ligand L adopts different conformations and shows remarkable differences in its mode of metal coordination. While a molecule of trimethylamine acts as a secondary template that fills the void of the Dy(L) assembly, sodium ions take on this role for the formation of heterobimetallic Dy(L) by occupying vacant coordination sites, thus demonstrating that these processes can be steered in different directions upon subtle changes of reaction conditions.

Aggregation-Induced Emission and Single-Molecule Magnet Behavior of TPE-Based Ln(III) Complexes.

Multifunctional lanthanide complexes have been studied extensively owing to their promising applications in information storage, luminescence sensors and magneto-optical devices, etc. Here, we report the facile synthesis of two discrete highly thermally stable lanthanide compounds, Ln(hfac) (TPE-tz) (Ln=Eu, Dy), by the reaction of the AIE-active organic ligand with Ln(III) β-diketonate precursor. Due to different energy gaps between the triplet state of the ligand and the accepted level of Ln(III) ions, Eu(hfac) (TPE-tz) exhibited remarkably enhanced luminescence intensity upon aggregation, i.

Oligopyrrolic Cu(II)-based tetragonal cage: synthesis, structure, and spectral and magnetic properties.

The first oligopyrrolic Cu(II)-based metallocage featuring two antiferromagnetically coupled dimeric cupric tetracarboxylate units linked by a single molecule of water was assembled successfully using a nonlinear pyridine-pyrrolate ligand. Broken symmetry density functional theory (BS-DFT) calculations show that the exchange couplings between Cu(II) ions in the Cu unit and over the water bridge are -298 and -0.13 cm, respectively.

Terminal-fluoride-coordinated air-stable chiral dysprosium single-molecule magnets.

Terminal fluoride ligands generate strong magnetic anisotropy in air-stable chiral dysprosium enantiomers supported by a bulky equatorial macrocycle, exhibiting a typical zero-field single-molecule magnet behaviour.