In this study, we investigated the ability of -quinone methide (-QM), an electron-poor diene, to undergo inverse electron-demand Diels-Alder (iEDDA) reaction with electron-rich dienophiles, resulting in fused-ring flavonoid systems. In addition, we explored the Michael-type addition using -QM and various nucleophiles, providing access to diarylmethane products. The cycloaddition reactions proceeded in a highly regioselective way, depending on the charge distribution of the reacting partners.
View Article and Find Full Text PDFWe report a neonate evaluated for hepatomegaly during hospitalisation and was diagnosed to have hepatoblastoma, an uncommon childhood malignancy. The presence of dysmorphism, macrosomia and congenital heart defect led to the suspicion of congenital overgrowth conditions. The genetic evaluation revealed a pathogenic variant, conclusive of Simpson-Golabi-Behmel syndrome type 1 (SGBS1).
View Article and Find Full Text PDFDirect air capture of CO using amino acid absorbents, such as glycine or sarcosine, is constrained by the relatively slow mass transfer of CO through the air-aqueous interface. Our recent study showed a marked improvement in CO capture by introducing CO-permeable oligo-dimethylsiloxane (ODMS-MIM) oligomers with cationic (imidazolium, MIM) headgroups. In this work, we have employed all-atom molecular dynamics simulations in combination with subensemble analysis using network theory to provide a detailed molecular picture of the behavior of CO and the glycinate anions (Gly) at the ODMS-MIM decorated air-aqueous interfaces.
View Article and Find Full Text PDFUsing the e^{+}e^{-} collision data collected with the BESIII detector operating at the BEPCII collider, at center-of-mass energies from the threshold to 4.95 GeV, we present precise measurements of the cross section for the process e^{+}e^{-}→D_{s}^{+}D_{s}^{-} using a single-tag method. The resulting cross section line shape exhibits several new structures, thereby offering an input for a future coupled-channel analysis and model tests, which are critical to understand vector charmonium-like states with masses between 4 and 5 GeV.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Cell-penetrating peptides (CPPs) are short peptides capable of penetrating cell membranes, making them valuable for drug delivery and intracellular targeting. Accurate prediction of CPPs can streamline experimental validation in the lab. This study aims to assess pretrained protein language models (pLMs) for their effectiveness in representing CPPs and develop a reliable model for CPP classification.
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