All the six complexes were characterized by relevant techniques (e.g., NMR and mass spectrometry), including a single-crystal X-ray analysis of complexes Rudca, Ruac, RuOH and IrOH. Although designed as model compounds, Rudca, Irdca, RuOH and IrOH were also screened for their antiproliferative activity in four human cancer cell lines (HCT116 colon carcinoma, MDA-MB-231 and MCF-7 breast adenocarcinomas, DU145 prostate carcinoma), where the tested complexes did not show any effect (IC50 > 100 μM).A TsOH-catalyzed allenylation of pyrazolones with propargylic alcohols has been developed. The established reaction system is well tolerated by a wide scope of pyrazolones and propargylic alcohols. The process has the salient features of operational simplicity, facile scale-up and high yield. In particular, the integration of the pharmaceutical-related pyrazolone skeleton and the allenyl group into a single molecule not only enriches the structural diversity of the pyrazolone scaffold, but potentially also contributes to a broader spectrum of biological activity. Alvelestat Furthermore, it is easy to synthesize 3aa in gram-scale with the yield and efficiency basically maintained, making the practical application of this process more prominent.Correction for 'Mechanochemical tools for polymer materials' by Yinjun Chen et al., Chem. Soc. Rev., 2021, 50, 4100-4140, DOI 10.1039/D0CS00940G.A greener analytical technique for quantifying compounds in dense suspensions is needed for wastewater and environmental analysis, chemical or bio-conversion process monitoring, biomedical diagnostics, and food quality control, among others. In this work, we introduce a green, fast, one-step method called nanoextraction for extraction and detection of target analytes from sub-milliliter dense suspensions using surface nanodroplets without toxic solvents and pre-removal of the solid contents. With nanoextraction, we achieve a limit of detection (LOD) of 10-9 M for a fluorescent model analyte obtained from a particle suspension sample. The LOD is lower than that in water without particles (10-8 M), potentially due to the interaction of particles and the analyte. The high particle concentration in the suspension sample, thus, does not reduce the extraction efficiency, although the extraction process was slowed down up to 5 min. As a proof of principle, we demonstrate the nanoextraction for the quantification of model compounds in wastewater slurry containing 30 wt% solids and oily components (i.e. heavy oils). The nanoextraction and detection technology developed in this work may be used in fast analytical technologies for complex slurry samples in the environment, industrial waste, or in biomedical diagnostics.Intra-chain looping in complex environments is significant in advancing our understanding of biological processes in life. We adopt Langevin dynamics simulations to perform a comparative study of polymer looping kinetics in passive and active environments. From the analysis of looping quantities, including looping-unlooping times and looping probabilities, we unraveled the intriguing effects of active crowder size, activity and crowding. Firstly, we figured out the phase diagram involving a novel facilitation-inhibition transition in the parameter space of active crowder size and active force, and the two-fold roles of activity are clarified. In particular, we find that active particles of a size comparable to the polymer monomer are most favorable for facilitated looping, while those with a similar size to the polymer gyration radius impede the looping most seriously. Secondly, the underlying looping mechanisms in different active crowder size regimes are rationalized by the interplay among diffusion, polymer conformational change and the free-energy barrier. For small active crowders, activity significantly promotes end-to-end distance diffusion, which dominantly facilitates both looping and unlooping processes. In the case of moderate active crowders, the polymer chain suffers from prominent swelling, and thus inevitable inhibited looping will occur. For large active crowders, activity induces a counterintuitive non-cage effect on the looping kinetics, through yielding a higher effective temperature and larger unlooping free-energy barrier. This is in sharp contrast to the caging phenomena observed in passive media. Lastly, the volume-fraction dependence of the looping quantities in an active bath demonstrates dramatic discrepancies from that in a passive bath, which highlights the contrasting effects of activity and crowding.Hydrodynamic interactions have a major impact on the suspension properties, but they are absent in atomic and molecular fluids due to a lack of intervening medium at close range. To reproduce the correct hydrodynamic interactions, lubrication correction is essential to compensate the missing short-range hydrodynamics from the fluids. However, lubrication correction requires many simulations in particle-based simulations of colloidal suspensions. To address the problem, we employ an active learning strategy based on Gaussian process regression (GPR) for normal and tangential lubrication corrections to significantly reduce the number of necessary simulations and apply the correction to the coupled multiscale simulation of monodisperse hard-sphere colloidal suspensions. In particular, a single-particle dissipative particle dynamics (DPD) model with parameter correction is used to describe the solvent-solvent and colloid-solvent interactions, and a discrete element method (DEM) model to depict the colloid-colloidlate suspensions.The novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) enters the host cell after the receptor binding domain (RBD) of the virus spike (S) glycoprotein binds to the human angiotensin-converting enzyme 2 (hACE2). This binding requires the RBD to undergo a conformational change from a closed to an open state. In the present study, a key pair of salt bridges formed by the side chains of K537 and E619, residues at the interfaces of SD1 and SD2, respectively, was identified to promote the opening of the RBD. Mutations of K537Q and E619D reduced their side chain lengths and eliminated this pair of salt bridges; as a result, the opening of the RBD was not observed in the MD simulations. Thus, blocking the formation of this pair of salt bridges is a promising approach for treating novel coronavirus disease 2019 (COVID-19). FDA approved drug molecules were screened by their capabilities of blocking the formation of the key pair of salt bridges, achieved by their positional stabilities in the cavity containing the side chains of K537 and E619 formed in the interface between SD1 and SD2.