Rapid Investigation and Screening of Bioactive Components in Simo Decoction via LC-Q-TOF-MS and UF-HPLC-MD Methods

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.

Multiresponse Optimization of Ultrasonic-Assisted Extraction for Aurantii Fructus to Obtain High Yield of Antioxidant Flavonoids Using a Response Surface Methodology

“…Chromatographic separation was carried out on an Agilent-ZORBAX SB-C18 column (250 mm × 4.6 mm, 5 µm, Agilent Technologies, Palo Alto, CA, USA), with a gradient elution (0-45 min, 10-90% acetonitrile). The other experimental conditions were consistent with our previous study [7].…”

“…Aurantii fructus (zhiqiao, ZQ), a TCM and a raw material of TCM-HF, is harvested from the immature, green fruit of Citrus aurantium L., mainly focused on the treatment of gastrointestinal dysfunction, the improvement of qi stagnation, and the remission of chest pain in traditional therapies [4][5][6]. The secondary metabolites of ZQ include flavonoids, alkaloids, triterpenes, volatile oils, and coumarins [7][8][9][10]. Based on pharmacologic studies and clinical practice, flavonoids are considered as the main medicinal components with an enriched content and play an important role in pharmacological effects, such as anti-oxidation, anti-inflammation, the treatment of cardiovascular disease, and the promotion of gastrointestinal motility [11][12][13][14].…”

“…In this study, UAE variables such as raw material concentration, sample size, extraction solvent, solvent concentration, extraction time, and extraction temperature were optimized using single-factor tests; among these, ethanol concentration, extraction temperature, and time were selected as the individual variables for the response surface methodology (RSM) by performing a three-level, three-variable Box-Behnken design (BBD) [20,21] to study the appropriate extraction conditions for AFs from ZQ. Then, we analyzed the main components of AFs from ZQ using liquid chromatography combined with quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) [7] and evaluated the quality of ZQ from different habitats using the criteria importance through intercriteria correlation (CRITIC) method [22].…”

Green Extraction of Alkaloids and Polyphenols from Peumus boldus Leaves with Natural Deep Eutectic Solvents and Profiling by HPLC-PDA-IT-MS/MS and HPLC-QTOF-MS/MS

“…Also, a greater number of tri and tetra-glycosides of quercetin, isorhamnetin and kaempferol was observed. [29,32] * Peak numbers are the same as the ones depicted in Figure 2. [29,32] * Peak numbers are the same as the ones depicted in Figure 2.…”

“…[29,32] * Peak numbers are the same as the ones depicted in Figure 2. [29,32] * Peak numbers are the same as the ones depicted in Figure 2. Bold values represent the base peak of the mass spectra.…”