Identification of potential modulators for human GPD1 by docking-based virtual screening, molecular dynamics simulations, binding free energy calculations, and DeLA-drug analysis.

Cytosolic Glycerol-3-phosphate dehydrogenase 1 (GPD1, EC 1.1.1.8) plays a pivotal role in regulating the Embden-Meyerhof glucose glycolysis pathway (E-M pathway), as well as in conditions such as Huntington's disease, cancer, and its potential role as a specific marker for Dormant Glioma Stem Cells. In this study, we conducted virtual screening using the ZINC database ( http://zinc.docking.org/ ) and the GPD1 structure to identify potential GPD1 modulators. The investigation involved screening active candidate ligands using ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) parameters, combined with molecular docking, pose analysis, and interaction analysis based on Lipinski and Veber criteria. Subsequently, the top 10 ligands were subjected to 200 ns all-atom molecular dynamics (M.D.) simulations, and binding free energies were calculated. The findings revealed that specific residues, namely TRP14, PRO94, LYS120, ASN151, THR264, ASP260, and GLN298, played a crucial role in ensuring system stability. Furthermore, through a comprehensive analysis involving molecular docking, molecular M.D., and DeLA-Drug, we identified 10 promising small molecules. These molecules represent potential lead compounds for developing effective therapeutics targeting GPD1-associated diseases, thereby contributing to a deeper understanding of GPD1-associated mechanisms. This study's significance lies in identifying key residues associated with GPD1 and discovering valuable small molecules, providing a foundation for further research and development.

Hierarchical ZnO Superstructures: Nanoflake-Decorated Nanonail Arrays.

By using metallic Zn powders as zinc source, we synthesized unusual hierarchical ZnO superstructures, nanoflake-decorated nanonail arrays, on a large scale via a simple low-temperature thermal evaporation method. The hierarchical superstructures were characterized by using X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, high resolution transmission electron microscopy as well as selected area electron diffraction. Studies found that both the ZnO nanonails and the decorated ZnO nanoflakes are single-crystals, with the preferred growth orientations along the (001) direction. The possible formation mechanism for the interesting hierarchical superstructures has been discussed. It was found that the deposition of indium films on a Si substrate and the heterogeneous nucleation of ZnO nanoflakes on the main ZnO nanonails play key roles in the fabrication of ZnO superstructures. Moreover, these special hierarchical superstructures showed much strong and complicated photoluminescent emissions in the visible region.

Two novel hierarchical homogeneous nanoarchitectures of TiO2 nanorods branched and P25-coated TiO2 nanotube arrays and their photocurrent performances.

We report here for the first time the synthesis of two novel hierarchical homogeneous nanoarchitectures of TiO2 nanorods branched TiO2 nanotube arrays (BTs) and P25-coated TiO2 nanotube arrays (PCTs) using two-step method including electrochemical anodization and hydrothermal modification process. Then the photocurrent densities versus applied potentials of BTs, PCTs, and pure TiO2 nanotube arrays (TNTAs) were investigated as well. Interestingly, at -0.11 V and under the same illumination condition, the photocurrent densities of BTs and PCTs show more than 1.5 and 1 times higher than that of pure TNTAs, respectively, which can be mainly attributed to significant improvement of the light-absorbing and charge-harvesting efficiency resulting from both larger and rougher surface areas of BTs and PCTs. Furthermore, these dramatic improvements suggest that BTs and PCTs will achieve better photoelectric conversion efficiency and become the promising candidates for applications in DSSCs, sensors, and photocatalysis.

Large-scale uniform α-Co(OH)2 long nanowire arrays grown on graphite as pseudocapacitor electrodes.

Large-scale uniform α-Co(OH)2 nanowire arrays (NWAs) with an average length of ∼20 µm grown on pyrolytic graphite (PG) were successfully synthesized by a hydrothermal method at 120 °C. Ultrasonication test was carried out toward the as-made nanoarray products and the result demonstrated their robust adhesion to graphitic substrate. After 300 s of sonication testing, α-Co(OH)2 NWAs could still possess both integrated one-dimensional (1D) nanoarray architecture and good electronic connections with current collector. When investigated as electrochemical pseudocapacitor electrodes, α-Co(OH)2 NWAs exhibited good energy-storage performance in terms of high specific capacitance of 642.5 F/g, good rate capability, and excellent capacity retention. Our work not only presents a cost-effective and scale-up synthetic method for α-Co(OH)2 NWAs but also holds promise in general synthesis of long arrays of other metal hydroxides/oxide (TiO2, Fe2O3, SnO2, etc.) nanostructures on PG substrate by using α-Co(OH)2 NWAs as sacrificial templates.