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Background: P38α, emerging as a hot spot for drug discovery, is a member of the mitogen- activated protein kinase (MAPK) family and plays a crucial role in regulating the production of inflammatory mediators. However, despite a massive number of highly potent molecules being reported and several under clinical trials, no p38α inhibitor has been approved yet. There is still demand to discover novel p38α to deal with the safety issue induced by off-target effects. Objective: In this study, we performed a machine learning-based virtual screening to identify p38α inhibitors from a natural products library, expecting to find novel drug lead scaffolds. Method: Firstly, the training dataset was processed with similarity screening to fit the chemical space of the natural products library. Then, six classifiers were constructed by combing two sets of molecular features with three different machine learning algorithms. After model evaluation, the three best classifiers were used for virtual screening. Results: Among the 15 compounds selected for experimental validation, picrasidine S was identified as a p38α inhibitor with the IC50 as 34.14 μM. Molecular docking was performed to predict the interaction mode of picrasidine S and p38α, indicating a specific hydrogen bond with Met109. Conclusion: This work provides a protocol and example for machine learning-assisted discovery of p38α inhibitor from natural products, as well as a novel lead scaffold represented by picrasidine S for further optimization and investigation.

Structure determines properties, and properties determine applications, which is an important ideology of natural sciences. For optical materials, it is vital to lucubrate the corresponding relationship between the local crystal structure and luminescence properties for their design, synthesis, and application. This work reports a newly designed Y2Mg2Al2Si2O12(YMAS):Eu3+ red phosphor, in which difunctional Eu3+ ion is used as a red-light activator and spectroscopic probe. The qualitative and quantitative studies on the relationship between the local crystal structure and the luminescence properties of YMAS:Eu3+ are performed experimentally and computationally, using the Y3Al5O12 (YAG):Eu3+ as contrast. Moreover, compared with YAG:Eu3+, the newly designed YMAS:Eu3+ has stronger luminescence, superior Commission Internationale de L'Eclairage chromaticity coordinates, a lower optimal doping concentration, and equally excellent thermal stability. The satisfactory color-rendering index of packaged white-light-emitting diodes demonstrates its potential performance as a red phosphor. Briefly, this work provides not only a new case for the study of the local crystal structure and luminescence properties but also a new possibility for the application of a red phosphor in solid-state lighting.

Nanomaterials with various dimensionalities (e.g., nanowires, nanofilms, two-dimensional materials, and three-dimensional nanostructures) have shown great potential in the recent development of flexible electronics. Conventionally, organic solvents are inevitable while integrating nanomaterials onto flexible substrates, where polymer mediator-assisted transfer techniques are involved. This often damages the flexible substrate and thus hamper the large-scale application of nanomaterials. Here we report a method using water-soluble sugar as a mediator to facilely transfer nanomaterials onto rigid or flexible substrates. This method requires no organic solvent during transfer. More importantly, the morphology and properties of transferred nanomaterials, such as shape, microstructure, resistivity, and transmittance are well preserved on the target substrate. We believe that this universal and rapid transfer method can greatly advance the applications of nanomaterials in the field of flexible devices and beyond.

Structure determines properties, and properties determine applications, which is an important ideology of natural sciences. For optical materials, it is vital to lucubrate the corresponding relationship between the local crystal structure and luminescence properties for their design, synthesis, and application. This work reports a newly designed Y

Doping of bulk silicon and III-V materials has paved the foundation of the current semiconductor industry. Controlled doping of 2D semiconductors, which can also be used to tune their bandgap and type of carrier thus changing their electronic, optical, and catalytic properties, remains challenging. Here the substitutional doping of nonlike element dopant (Mn) at the Mo sites of 2D MoS

High-quality graphene oxide (GO) was synthesized in two steps. First, graphite on the anode was expanded in an aqueous sulfuric acid solution at a constant direct-current power supply, then it is used to synthesize GO by an improved Hummers method. The synthesized GO had a low layer number (less than five layers) and large lateral size (at least 300 μm).

Doping of bulk silicon and III-V materials has paved the foundation of the current semiconductor industry. Controlled doping of 2D semiconductors, which can also be used to tune their bandgap and type of carrier thus changing their electronic, optical, and catalytic properties, remains challenging. Here the substitutional doping of nonlike element dopant (Mn) at the Mo sites of 2D MoS2 is reported to tune its electronic and catalytic properties. The key for the successful incorporation of Mn into the MoS2 lattice stems from the development of a new growth technology called dual-additive chemical vapor deposition. First, the addition of a MnO2 additive to the MoS2 growth process reshapes the morphology and increases lateral size of Mn-doped MoS2 . Second, a NaCl additive helps in promoting the substitutional doping and increases the concentration of Mn dopant to 1.7 at%. Because Mn has more valance electrons than Mo, its doping into MoS2 shifts the Fermi level toward the conduction band, resulting in improved electrical contact in field effect transistors. Mn doping also increases the hydrogen evolution activity of MoS2 electrocatalysts. This work provides a growth method for doping nonlike elements into 2D MoS2 and potentially many other 2D materials to modify their properties.