Synthesis of 1,2,4-Triazoles via Oxidative Heterocyclization: Selective C-N Bond over C-S Bond Formation
The higher propensity of C-N over C-S bond forming ability was demonstrated, through formal C-H functionalization during the construction of 4,5-disubstituted 1,2,4-triazole-3-thiones from arylidenearylthiosemicarbazides catalyzed by Cu(II). However, ster
Gogoi, Anupal,Guin, Srimanta,Rajamanickam, Suresh,Rout, Saroj Kumar,Patel, Bhisma K.
p. 9016 - 9027
(2015/09/28)
Identification of novel urease inhibitors by high-throughput virtual and in vitro screening
Ureases are important in both agriculture and human health. Bacterial ureases are directly involved in many farm-field problems and pathological conditions. Here, we report a structure-based virtual screening of an in-house compound bank of about 6000 molecular entities by computational docking and binding free energy calculations followed by in vitro screening. Applied protocol leads to the identification of novel urease inhibitors, which can serve as starting points for structural optimization.