The combination of the radical chemistry of ligand-to-metal charge transfer with metal catalysis by a single iron salt helps to realize the visible-light-promoted N-H alkylation of amides and N-heterocycles. A wide variety of amides and nitrogen-containing heterocycles were tolerated in our protocol to give N-alkylated products. The applicability of this protocol was further demonstrated by late-stage alkylation of N-H-containing pharmaceuticals. Moreover, N-H-alkylated α-amino tetrahydrofurans could be transformed into versatile ring-opened amino alcohols under reducing conditions. A mechanistic study revealed that hydrogen atom transfer by a tert-butoxyl radical and a chlorine radical was responsible for the activation of C(sp3)-H precursors.
Molecular docking technology was employed to predict and exploit potential main protein inhibitors of novel coronavirus ribonucleic acid dependent ribonucleic acid polymerase by virtual screening of twenty hundred thousand natural molecules in ZINC database. By targeting main protease of novel coronavirus by Schrodinger Maestro software and molecular dynamic simulation, the affinity and stability of the complex formed between the compound and the main protease of novel coronavirus were carefully analyzed. Base on high-throughput virtual screening, twelve compounds with higher molecular docking score were selected from twenty hundred thousand compounds database, compound ZINC000096222420 has the highest docking score of -8.693. The results from molecular dynamic simulation and binding free energy calculation reveal that the structure of the complex is highly stable, which has high potential to accelerate the development of anti-severe acute respiratory syndrome coronavirus 2 drugs.
Bacterial resistance caused by antibiotic therapy is a serious problem. Therefore, there is an urgent need to find alternative methods to overcome bacterial resistance. Herein, we synthesized a new type of iridium oxide (IrOx) as an alternative to antibiotics. Iridium oxide not only has good catalytic properties, but also has photothermal properties, and then realizes the "one body and two wings" strategy to enhance the antibacterial effect. Research results show that near-infrared light can enhance the peroxidase catalytic activity of IrOx and generate highly toxic hydroxyl radicals (·OH) by catalyzing hydrogen peroxide (H2O2). Hydroxyl radicals have a high redox potential, which can overcome the drug resistance of gram-positive and negative bacteria. Importantly, IrOx has no obvious cellular and in vivo toxicity. Accordingly, the novel photothermal nanozyme is expected to be applied to bacterial infectious diseases, such as wound healing, sepsis, and implant-related infections.
'/%3e%3cuse xlink:href='%23a' transform='rotate(23.036 .093 25.536)'/%3e%3cuse xlink:href='%23a' transform='rotate(45.87 1.273 16.18)'/%3e%3cuse xlink:href='%23a' transform='rotate(69.945 .996 12.078)'/%3e%3cuse xlink:href='%23a' transform='rotate(20.66 -19.689 31.932)'/%3e%3c/svg%3e)
