CoFe2O4@SiO2‐CPTES‐Guanidine‐Cu(II): A novel and reusable nanocatalyst for the synthesis of 2,3‐dihydroquinazolin‐4(1H)‐ones and polyhydroquinolines and oxidation of sulfides

CoFe₂O₄@SiO₂‐CPTES‐Guanidine‐Cu(II) magnetic nanoparticles were synthesized and used as a new, inexpensive and efficient heterogeneous catalyst for the synthesis of polyhydroquinolines and 2,3‐dihydroquinazoline‐4(1H)‐ones and for the oxidation of sulfides. The structure of this nanocatalyst was characterized using Fourier transform infrared spectroscopy, scanning electron microscopy, energy‐dispersive X‐ray spectroscopy, vibrating sample magnetometry, thermogravimetric analysis, X‐ray diffraction and inductively coupled plasma optical emission spectrometry. Simple preparation, high catalytic activity, simple operation, high yields, use of green solvents, easy magnetic separation and reusability of the catalyst are some of the advantages of this protocol.     

Copper-immobilized ionic liquid as an alternative to organic solvents in the one-pot synthesis of bioactive dihydropyrano[2,3-c]pyrazole derivatives

In this study, a novel Cu-immobilized ionic liquid (IL)was designed, characterized, and employed as both promoter and solvent in the synthesis of some dihydropyrano[2,3-c]pyrazoles. The synthesized ionic liquid was characterized by ¹H NMR, ¹³C NMR, FTIR, ICP and EDX analysis and showed high catalytic activity to proceed the synthesis of bioactive dihydropyrano[2,3-c]pyrazole derivatives. This method has the advantage of using the IL as a green medium for the synthesize of the products in high to excellent yields within short reaction times.     

Simplified,interpretable graph convolutional neural networks for small molecule activity prediction

Journal of Computer-Aided Molecular Design - We here present a streamlined, explainable graph convolutional neural network (gCNN) architecture for small molecule activity prediction. We first...     

1,4-Diaza-bicyclo[2,2,2]octane as a Novel and Efficient Catalyst for the Synthesis of 3,4,6-Trisubstituted 2-Pyridone Derivatives

3,4,6‐Trisubstituted 2‐pyridone derivatives have been synthesized in good to excellent yields through a condensation reaction of various 1,3‐diketones with amides in the presence of 1,4‐Diaza‐bicyclo[2,2,2]octane (DABCO) at reflux temperature.     

Anti-babesial compounds from Curcuma xanthorrhiza

Anti-babesial ingredients, (12R)- and (12S)-12,13-dihydro-12,13-dihydroxyxanthorrhizols, were isolated from Curcuma xanthorrhiza. The structures were established by the extensive NMR techniques. The assignments of (1)H NMR data of (12R)-12,13-dihydro-12,13-dihydroxyxanthorrhizol was revised, and (12S)-12,13-dihydro-12,13-dihydroxyxanthorrhizol was isolated as a pure form for the first time. The IC(50) of the active compounds were compared with that of commercial drug, diminazene aceturate (Ganaseg). IC(50) values of Ganaseg, (12R)-, and (12S)-12,13-dihydro-12,13-dihydroxyxanthorrhizols were 0.6 microg mL(-1), 8.3 microg mL(-1) and 11.6 microg mL(-1), respectively.     

Synthesis,characterization, and application of [1-methylpyrrolidin-2-one-SO3H]Cl as an efficient catalyst for the preparation of α-aminophosphonate and docking simulation of ligand bond complexes of cyclin-dependent kinase 2

A sulfonic acid functionalized ionic liquid was designed, synthesized and successfully used as a Brønsted acid catalyst for the one-pot synthesis of α-aminophosphonates containing benzothiazole at room temperature under solvent-free conditions in excellent yields. The advantages of this method are the reusability of the catalyst, high conversion, short reaction time, and simple experimental procedure. A computer modeling and docking simulation of ligand bond complexes of cyclin-dependent kinase 2 are presented. The results indicate that diethyl ((4-(dimethylamino) phenyl) ((6-nitrobenzo[d]thiazol-2-yl) amino)methyl)phosphonate was found to be the best selective inhibitor of cyclin-dependent kinase 2.     

Bearings-Only Target Motion Analysis Using a Dual-Waveband Infrared System

Infrared systems are widely used for target detection, designation and tracking. For example, an Infrared Search and Track (IRST) system, as a typical airborne or shipboard detecting device, is widely equipped for the remote target detection and tracking. In recent years, the problem of target motion analysis (TMA) and tracking has been studied increasingly extensively. In an airborne infrared system, the problem becomes more difficult due to absence of range information. In this paper, the infrared model and motion model of typical aerial targets are described. An airborne dual-waveband IRST system, which is quite familiar nowadays, is choosed for implementation of target motion analysis. Based on the above, a novel and more practical algorithm of target tracking via bearings-only measurements is formed and the major parameters are defined according to a typical airborne dual-waveband IRST system. Finally, data simulation is implemented, and the results demonstrate the new algorithm has a better performance than before for bearings-only target tracking.