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Alzheimer's disease (AD) is a disease that affects the cognitive abilities of older adults, and it is one of the biggest global medical challenges of the 21st century. Acetylcholinesterase (AChE) can increase acetylcholine concentrations and improve cognitive function in patients, and is a potential target to develop small molecule inhibitors for the treatment of Alzheimer's disease (AD). In this study, 29 vilazodone-donepezil chimeric derivatives are systematically studied using 3D-QSAR modeling, and a robust and reliable Topomer CoMFA model was obtained with: q2 = 0.720, r2 = 0.991, F = 287.234, N = 6, and SEE = 0.098. Based on the established model and combined with the ZINC20 database, 33 new compounds with ideal inhibitory activity are successfully designed. Molecular docking and ADMET property prediction also show that these newly designed compounds have a good binding ability to the target protein and can meet the medicinal conditions. Subsequently, four new compounds with good comprehensive ability are selected for molecular dynamics simulation, and the simulation results confirm that the newly designed compounds have a certain degree of reliability and stability. This study provides guidance for vilazodone-donepezil chimeric derivatives as a potential AChE inhibitor and has certain theoretical value. [ABSTRACT FROM AUTHOR]

Studying driving factors of the urban heat island phenomenon is vital for enhancing urban ecological environments. Urban functional zones (UFZs), key for planning and management, have a substantial impact on the urban thermal environment through their two-dimensional (2D)/three-dimensional (3D) morphology. Despite prior research on land use and landscape patterns, understanding the effects of 2D/3D urban morphology in different UFZs is lacking. This study employs Landsat-8 remote sensing data to retrieve the land surface temperature (LST). A method combining supervised and unsupervised classification is proposed for UFZ mapping, utilizing multi-source geospatial data. Subsequently, parameters defining the 2D/3D urban morphology of UFZs are established. Finally, the Pearson correlation analysis and GeoDetector are used to analyze the driving factors. The results indicate the following: (1) In the Fifth Ring Road area of Beijing, the residential zones exhibit the highest LST, followed by the industrial zones. (2) In 2D urban morphology, the percentage of built-up landscape (built-PLAND) and Shannon's diversity index (SHDI) are the main factors influencing LST. In 3D urban morphology, building density, the sky view factor (SVF), and the area-weighted mean shape index (shape index) are the main factors influencing LST. Therefore, low-density buildings with simple and dispersed shapes contribute to mitigating LST, while fragmented distributions of trees, grasslands, and water bodies also play important roles in alleviating LST. (3) In the interactive detection results, all UFZs show the highest interaction detection results with the built-PLAND. (4) Spatial variations are observed in the impact of different UFZs on LST. For instance, in the residential zones, industrial zones, green space zones, and public service zones, the SVF is negatively correlated with LST, while in the commercial zones, the SVF exhibits a positive correlation with LST. [ABSTRACT FROM AUTHOR]

The uniform dispersion of hexagonal boron nitride (h‐BN) in a waterborne polymer matrix remains a challenge in preparing waterborne uniform h‐BN/polymer composite coating. Here, cationic Gemini surfactant (GS‐16) is used as a surfactant and intercalator to exfoliate and functionalize bulk h‐BN for preparing GS‐16‐functionalized h‐BN nanosheets (G‐BNNS). For comparison, the conventional hexadecyl trimethyl ammonium bromide (CTAB) surfactant with the same structural unit was utilized to prepare CTAB‐functionalized BNNS (C‐BNNS). Compared with C‐BNNS, G‐BNNS exhibits larger lateral size, lower thickness, and larger specific surface area. G‐BNNS and C‐BNNS are subsequently blended with waterborne polyurethane (WPU) to prepare composite coatings. Their morphologies, surface roughness, water resistance, mechanical properties and anticorrosive performance of composite coatings are comparatively studied. The water resistance, mechanical, and thermal stability of G‐BNNS/WPU‐0.3 wt% composite films are higher than that of C‐BNNS/WPU‐0.3 wt% and WPU films. The impedance modulus of G‐BNNS/WPU‐0.3 wt% is four orders of magnitude higher than that of pristine WPU and at least one order of magnitude higher than C‐BNNS/WPU‐0.3 wt%. GS‐16 is demonstrated to be an effective surfactant and intercalator to exfoliate and functionalize h‐BN. The as‐prepared G‐BNNS is also certified to be a high‐performance anticorrosive filler for waterborne polymer‐based coatings. [ABSTRACT FROM AUTHOR]