Abstract
Simo decoction (SMD), as a traditional medicine, is widely used in the treatment of gastrointestinal dysmotility in China. In this study, a combined method of liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) and ultrafiltration high-performance liquid chromatography molecular docking (UF-HPLC-MD) was efficiently employed to identify and screen bioactive ingredients in SMD. Ninety-four major constituents were identified or tentatively characterized by comparing their retention times and mass spectra with standards or literature data by using LC-Q-TOF-MS, and the ascription of those compounds were classified for the first time. Among them, 13 bioactive ingredients, including norisoboldine, eriocitrin, neoeriocitrin, narirutin, hesperidin, naringin, neohesperidin, hesperitin-7-O-glucoside, linderane, poncirin, costunolide, nobiletin, and tangeretin, were primarily identified as the human serum albumin (HSA) ligands at a range of docking scores from −29.7 to −40.6 kJ/mol by UF-HPLC-MD. The results indicate the systematic identification and screening of HSA ligands from Simo decoction guided by LC-Q-TOF-MS and UF-HPLC-MD represents a feasible and efficient method that could be extended for the identification and screening of other bioactive ingredients from natural medicines.
Highlights
As a traditional Chinese medicine prescription, Simo decoction (SMD) is composed of Semen arecae, Radix linderae, Radix aucklandiae, and Aurantii fructus
The SMD was rich in flavonoids, alkaloids, and lactone compounds, and in the high-performance liquid chromatography (HPLC)
Nine compounds were derived from Radix aucklandiae, and 40 compounds were derived from Aurantii fructus, in addition to the speculation of a further eight common compounds
Summary
As a traditional Chinese medicine prescription, Simo decoction (SMD) is composed of Semen arecae, Radix linderae, Radix aucklandiae, and Aurantii fructus. Due to its low sample consumption, reuse of receptors (e.g., HSA, enzymes), and obviated need for immobilization, bioactive ingredients have been high-throughput screened and identified via the UF-LC-MS technique [17] This method enables an efficient separation of the binder–receptor complexes from unbound ingredients [18]. Molecular docking has been employed as a crucial tool to select bioactive components, and has exhibited efficient screening ability from multiple targets with a substantial degree of accuracy, time-saving, and cost-effectiveness in drug discovery [20,21]. It could be an appropriate assistant in the ultrafiltration screening method. The present study illustrates and explains the practical application of the bioactive compounds of SMD for the clinical treatment of gastrointestinal diseases
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