Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. In this study, we propose two novel models for aqueous solubility predictions, based on the Multilevel Graph Convolutional Network (MGCN) and SchNet architectures, respectively. The advantage of the MGCN lies in the fact that it could extract the graph features of the target molecules directly from the (3D) structural information; therefore, it doesn’t need to rely on a lot of intra-molecular descriptors to learn the features, which are of significance for accurate predictions of the molecular properties. The SchNet performs well in modelling the interatomic interactions inside a molecule, and such a deep learning architecture is also capable of extracting structural information and further predicting the related properties. The actual accuracy of these two novel approaches was systematically benchmarked with four different independent datasets. We found that both the MGCN and SchNet models performed well for aqueous solubility predictions. In the future, we believe such promising predictive models will be applicable to enhancing the efficiency of the screening, crystallization and delivery of drug molecules, essentially as a useful tool to promote the development of molecular pharmaceutics.A simple, eco-friendly, and efficient methodology for performing radical cyclizations of enynes/dienes with alcohols in water has been established. This methodology showed ease of scale up, and it was designed to use mild reaction conditions and no catalyst. It was also designed to employ K2S2O8 as a green oxidant and water as the solvent, conditions making this process clean and easy to operate, hence achieving the criteria of green chemistry.A near-infrared light-driven self-organized emissive helical superstructure was constructed by doping a new chiral fluorescent photoswitch and upconversion nanoparticles (UCNPs) into a nematic LC. The reversible switching of circularly polarized luminescence (CPL) can be achieved by modulating the power intensity of the 980 nm NIR excitation light.We have theoretically examined the geometries, electronic density of states and band structures of cubic and hexagonal A2AgCrCl6 (A = Cs, Rb, K, Na, Li) using meta-GGA SCAN-rVV10. The optimized lattice density was found to vary between 2.68 and 4.08 g cm-3 for cubic-A2AgCrCl6, with the fundamental electronic bandgap (direct) in the range of 0.66-0.69 eV. The cell density of hexagonal A2AgCrCl6 was between 2.97 and 3.93 g cm-3, but with an indirect bandgap of 0.93-1.02 eV. The valence band maximum and the conduction band minimum of A2AgCrCl6 were confirmed to be essentially of Cr(3d) character, but the contributions from the orbital states of Cl(3p) to the VBM were also appreciable. Cubic A2AgCrCl6 (A = Cs, Rb, K) was identified to possess genuine perovskite stoichiometry, evaluated using various geometry-based indices (viz. octahedral factor, tolerance factor, and global instability index). This was not so for A2AgCrCl6 (A = Na, Li), and was due to the small size of Na and Li cations that caused the critical strain of CrCl6 octahedra and a significant decrease in the cell volume. However, all the five A2AgCrCl6 displayed nearly similar optical properties, including the nature of the oscillator peaks in the dielectric function, absorption coefficient, photoconductivity, reflectivity, and Tauc spectra. The zero-limit of the refractive index was calculated around 2.25 and 2.00 for cubic and hexagonal A2AgCrCl6, respectively, and the extinction coefficient was very small for all cases. The nature of the optical bandgap and transition peaks discussed in this study of cubic and hexagonal Cs2AgCrCl6 agreed well with the experiment. The examination of phonon band dispersion led to the conclusion that cubic-A2AgCrCl6 (A = Cs, Rb) are the only halide double perovskites of the entire series that are dynamically stable.We report on a detailed multi-spectroscopic analysis of the structures and internal dynamics of diphenylether and its aggregates with up to three water molecules by employing molecular beam experiments. The application of stimulated Raman/UV and IR/UV double resonance methods as well as chirped-pulse Fourier transform microwave spectroscopy in combination with quantum-chemical computations yield the energetically preferred monomer and cluster geometries. Furthermore, the complex internal dynamics of the diphenylether monomer and the one-water clusters are analysed. In the cluster with three water molecules, water forms a cyclic structure similar to the isolated water trimer. The interactions ruling the structures of the higher-order water clusters are a combination of the ones identified for the two monohydrate isomers, with dispersion being a decisive contribution for systems that have a delicate energetic balance between different hydrogen-bonded arrangements of similar energy.Numerous biomedical applications imply supportive materials to improve protective, antibacterial, and regenerative abilities upon surgical interventions, oncotherapy, regenerative medicine, and others. With the increasing variability of the possible sources, the materials of natural origin are among the safest and most accessible biomedical tools. Animal, plant, and fungal tissues can further undergo decellularization to improve their biocompatibility. Decellularized scaffolds lack the most reactive cellular material, nuclear and cytoplasmic components, that predominantly trigger immune responses. At the same time, the outstanding initial three-dimensional microarchitecture, biomechanical properties, and general composition of the scaffolds are preserved. These unique features make the scaffolds perfect ready-to-use platforms for various biomedical applications, implying cell growth and functionalization. Decellularized materials can be repopulated with various cells upon request, including epithelial, endothelial, muscle and neuronal cells, and applied for structural and functional biorepair within diverse biological sites, including the skin and musculoskeletal, cardiovascular, and central nervous systems. However, the molecular and cellular mechanisms behind scaffold and host tissue interactions remain not fully understood, which significantly restricts their integration into clinical practice. In this review, we address the essential aspects of decellularization, scaffold preparation techniques, and its biochemical composition and properties, which determine the biocompatibility and immunogenicity of the materials. With the integrated evaluation of the scaffold profile in living systems, decellularized animal, plant, and fungal scaffolds have the potential to become essential instruments for safe and controllable biomedical applications.Rhodopsin-like G protein-coupled receptor (GPCR) GPR55 is attracting attention as a pharmaceutical target, because of its relationship with various physiological and pathological events. Although GPR55 was initially deorphanized as a cannabinoid receptor, lysophosphatidylinositol (LPI) is now widely perceived to be an endogenous ligand of GPR55. Recently, lysophosphatidyl-β-d-glucoside (LPGlc) has been found to act on GPR55 to repel dorsal root ganglion (DRG) neurons. In this study, we designed and synthesized various LPGlc analogues having the squaryldiamide group as potential agonists of GPR55. By the axon turning assay, several analogues exhibited similar activities to that of LPGlc. These results will provide valuable information for understanding the mode of action of LPGlc and its analogues and for the discovery of potent and selective antagonists or agonists of GPR55.A combination of chemotherapy and phototherapy has been proposed as a promising treatment for esophageal cancer (EC). Irinotecan as a first-line treatment option is widely prescribed for metastatic EC, however, its clinical application is extremely restricted by the low conversion rate to SN38, severe myelosuppression and diarrhea. As a more potent active metabolite of irinotecan, SN38 is a better substitution for irinotecan, but the poor water solubility and the difficulty of encapsulation hindered its medical application. Herein, a multifunctional SN38-conjugated nanosystem (FA-PDA@PZM/SN38@BSA-MnO2, denoted as FA-PPSM) is designed for overcoming the above-mentioned drawbacks and achieving collaborative chemotherapy, photodynamic therapy (PDT) and photothermal therapy (PTT). The tumor acidic microenvironment induces decomposition of BSA-MnO2 nanoparticles into O2 and Mn2+, thus enhancing oxygen-dependent PDT efficacy; meanwhile, Mn2+ can be employed as a magnetic resonance imaging (MRI) contrast agent. Under 650 and 808 nm laser irradiation, the FA-PPSM nanocomposites exhibit superior antitumor efficacy in Eca-109-tumor bearing mice. Notably, there is low gastrointestinal toxicity and myelosuppression in the FA-PPSM treated mice compared with those treated with irinotecan (alone). Taken together, this work highlights the great potential of the FA-PPSM nanocomposites for MRI-guided chemotherapy in combination with endoscopic light therapy for esophageal cancer.This paper demonstrates a carbene stabilized precursor [Cu(tBuNHC)(hmds)] with suitable volatility, reactivity and thermal stability, that enables the spatial plasma-enhanced atomic layer deposition (APP-ALD) of copper thin films at atmospheric pressure. The resulting conductive and pure copper layers were thoroughly analysed and a comparison of precursor and process with the previously reported silver analogue [Ag(tBuNHC)(hmds)] revealed interesting similarities and notable differences in precursor chemistry and growth characteristics. This first report of APP-ALD grown copper layers is an important starting point for high throughput, low-cost manufacturing of copper films for nano- and optoelectronic devices.The atmospheric reaction of OH radicals with dimethyl disulfide, CH3SSCH3, proceeds primarily via OH addition forming CH3S and CH3SOH as reactive intermediates, and to a lesser extent via H-abstraction resulting in the peroxy radical CH3SSCH2OO in the presence of O2. The latter undergoes a fast two-step isomerization process leading to HOOCH2SSCHO. CH3S and CH3SOH are both converted to SO2 and CH3O2 with near unity yields under atmospheric conditions.Western diets are poor in healthy n3 polyunsaturated fatty acids, such as docosahexaenoic acid. Since microalga Aurantiochytrium sp. is rich in docosahexaenoic acid, a functional food based on lean yogurt and this microalga was tested. This study entailed characterizing the lipid fraction and determining the fatty acid bioaccessibility. The tested yogurts (control and 2% w/w, Aurantiochytrium sp.) had differences. Docosahexaenoic acid was not detected in the control product, but it was the second most important fatty acid in Aurantiochytrium sp. and Aurantiochytrium yogurt, 29.7 ± 0.4% and 18.7 ± 2.0%, respectively. Based on the fatty acid profile only, an amount of 158.7 g of Aurantiochytrium yogurt in wet weight terms would be required to ensure an appropriate intake of healthy fatty acids. Generally, the fatty acid bioaccessibility was not high, remaining below 60-70% in almost all cases. Considering the docosahexaenoic acid bioaccessibility (44 ± 3%), an amount of 360.7 g of Aurantiochytrium yogurt would be advisable.