Rapid Targeted\nScreening and Identification of Active\nIngredients in Herbal Extracts through Ligand-Detected NMR and Database\nMatching

Herbal extracts are rich sources of active compounds\nthat can be\nused for drug screening due to their diverse and unique chemical structures.\nHowever, traditional methods for screening these compounds are notably\nlaborious and time-consuming. In this manuscript, we introduce a new\nhigh-throughput approach that combines nuclear magnetic resonance\n(NMR) spectroscopy with a tailored database and algorithm to rapidly\nidentify bioactive components in herbal extracts. This method distinguishes\ncharacteristic signals and structural motifs of active constituents\nin the raw extracts through a relaxation-weighted technique, particularly\nutilizing the perfect echo Carr–Purcell–Meiboom–Gill\n(peCPMG) sequence, complemented by precise 2D spectroscopic strategies.\nThe cornerstone of our approach is a customized database designed\nto filter potential compounds based on defined parameters, such as\nthe presence of CH<i><sub>n</sub></i> segments and unique\nchemical shifts, thereby expediting the identification of promising\ncompounds. This innovative technique was applied to identifying substances\ninteracting with choline kinase α (ChoKα1), resulting\nin the discovery of four new inhibitors. Our findings demonstrate\na powerful tool for unraveling the complex chemical landscape of herbal\nextracts, considerably facilitating the search for new pharmaceutical\ncandidates. This approach offers an efficient alternative to traditional\nmethods in the quest for drug discovery from natural sources.