The design of TOPK inhibitors using structure-based pharmacophore modeling and molecular docking based on an MD-refined homology model

Molecular Diversity - The TOPK enzyme (also known as PBK) is a serine-threonine protein kinase that is rarely detected in normal tissues yet is found to be overexpressed and activated in a variety...     

Promoting grain growth in Ni-rich single-crystal cathodes for high-performance lithium-ion batteries through Ce doping

Journal of Solid State Electrochemistry - Preparing a high-performance Ni-rich single-crystal cathode for Li-ion batteries is challenging. This is because calcination must be performed at a high...     

Characterizations of modalities and lex modalities

A reflective subuniverse in homotopy type theory is an internal version of the notion of a localization in topology or in the theory of ∞-categories. Working in homotopy type theory, we give new characterizations of the following conditions on a reflective subuniverse L: (1) the associated subuniverse $L^{\prime }$ of L-separated types is a modality; (2) L is a modality; (3) L is a lex modality; and (4) L is a cotopological modality. In each case, we give several necessary and sufficient conditions. Our characterizations involve various families of maps associated to L, such as the L-étale maps, the L-equivalences, the L-local maps, the L-connected maps, the unit maps ${\eta }_X$, and their left and/or right orthogonal complements. More generally, our main theorem gives an overview of how all of these classes related to each other. We also give examples that show that all of the inclusions we describe between these classes of maps can be strict.     

Sparse optimization on measures with over-parameterized gradient descent

Mathematical Programming - Minimizing a convex function of a measure with a sparsity-inducing penalty is a typical problem arising, e.g., in sparse spikes deconvolution or two-layer neural networks...     

Oxidation of methane to methanol with hydrogen peroxide in situ in the presence of glutathione-stabilized gold nanoclusters under mild conditions

Russian Chemical Bulletin - Oxidation of methane with a hydrogen-air mixture at 70 °C and a partial pressure of methane of 30 atm was studied. Water-soluble glutathione-stabilized nanoclusters...     

Microextraction of 17-β-Estradiol from Medicinal Preparations for the Subsequent Determination by HPLC-UV

Journal of Analytical Chemistry - A method is proposed for the chromatographic determination of 17-β-estradiol in medicinal preparations with the microextraction of the analyte from a sample...     

Dendritic polyurethane-based prodrug as unimolecular micelles for precise ultrasound-activated localized drug delivery

Ultrasound has been recognized as an exciting tool to enhance the therapeutic efficacy in tumor chemotherapy owing to the triggered drug release, facilitated intracellular drug delivery, and improved spatial precision. Aiming for a precise localized drug delivery, novel dendritic polyurethane-based prodrug (DOX-DPU-PEG) was fabricated with a drug content of 18.9% here by conjugating DOX onto the end groups of the functionalized dendritic polyurethane via acid-labile imine bonds. It could easily form unimolecular micelles around 38 nm. Compared with the non-covalently drug-loaded unimolecular micelles (DOX@Ph-DPU-PEG), they showed excellent pH/ultrasound dual-triggered drug release performance, with drug leakage of only 4% at pH 7.4, but cumulative release of 14% and 88% at pH 5.0 without and with ultrasound, respectively. The ultrasound responsiveness was attributed to the unique strawberry-shaped topological structure of the DOX-DPU-PEG, in which DOX was embedded in the skin layer of the hydrophobic DPU cores. With ultrasound, the DOX-DPU-PEG unimolecular micelles possessed enhanced tumor growth inhibition than free DOX but showed no obvious cytotoxicity on the tumor cells without ultrasound. Such feature makes them promising potential for precise localized drug delivery.