Virtual screening of the Maybridge library of ca. 70 000 compounds was performed using a similarity filter, docking, and molecular mechanics-generalized Born/surface area postprocessing to seek potential non-nucleoside inhibitors of human immunodeficiency virus-1 (HIV-1) reverse transcriptase (NNRTIs). Although known NNRTIs were retrieved well, purchase and assaying of representative, top-scori...

Background: The growing spread of drug resistance in Helicobacter pylori has caused concern. Urease is one the most important enzymes associated with H. activity. Oxadiazoles have a wide range inhibitory activities. aim this study was to investigate new oxadiazole compounds as urease inhibitors pylori. Methods: synthesized were reused ligands previous study, and initial structure optimized by M...

Following our previous studies on potassium poly(heptazine imide) (K-PHI), that is, catalyzed photooxidative [3+2] aldoxime-to-nitrile addition to form 1,2,4-oxadiazoles, we discovered electron-rich oximes yield the parent aldehydes instead of target products. In this work, mechanism singlet oxygen-mediated deoximation process was established using a series control reactions and spectroscopic m...