In the presence of catalytical amount molecular iodine and stoichiometric potassium persulfate, a green, highly chemoselective, regioselective and trans-selective radical isothiocyano-chalcogenization of alkenes with NH4SCN in water is disclosed. This...

In this work, random forest (RF), support vector machine, k-nearest neighbor and C4.5 decision tree, were used to establish classification models for predicting whether an unknown molecule is an inhibitor of human topoisomerase I (Top1) protein. All these models have achieved satisfactory results, with total prediction accuracies from 89.70% to 97.12%. Through comparative analysis, it can be found that the RF model has the best forecasting effect. The parameters were further optimized to generate the best-performing RF model. At the same time, features selection was implemented to choose properties most relevant to the inhibition of Top1 from 189 molecular descriptors through a special RF procedure. Subsequently, a ligand-based virtual screening was performed from the Maybridge database by the optimal RF model and 596 hits were picked out. Then, 67 molecules with relative probability scores over 0.7 were selected based on the screening results. Next, the 67 molecules above were docked to Top1 using AutoDock Vina. Finally, six top-ranked molecules with binding energies less than −10.0 kcal/mol were screened out and a common backbone, which is entirely different from that of existing Top1 inhibitors reported in the literature, was found.

N-Sulfenylation of sulfoximines with thiosulfonates under mild conditions was disclosed. By our method, a series of aliphatic and aromatic N-sulfenyl sulfoximines were synthesized with good to excellent yields in the absence of transition metals. The applicability of this method was demonstrated by gram scale experiments.

A new class of Corey−Chaykovsky reagent type fivemembered heterocycles with an oxosulfonium ylide moiety has been synthesized by the water-mediated intramolecular cyclization/ oxidation of α-carbonyl sulfur ylides generated in situ from sulfonium salts under mild conditions. S ulfur ylides, discovered by Johnson by accident, 1 were defined as zwitterionic compounds consisting of a carbonion and neighboring sulfur cations, which are easily prepared from their sulfonium salts (R 2 S + -CHR 2 •X − ) under basic conditions. Later, the Corey−Chaykovsky reagent derived from dimethyl sulfoxide was discovered in 1962. 2 It often produces the corresponding three-membered-ring products by the addition of a carbon−carbon or carbon− heteroatom double bond (such as ketones, aldehydes, imines and α,β-unsaturated carbonyl compounds) (Scheme 1), which

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