Fast and Efficient Screening and Separation Based on AUF-MS Combined With Molecular Docking Technology and Network Pharmacology Method for Potential Xanthine Oxidase Inhibitors From Pinelliae Rhizoma Praeparatum.
Qiang Liu, Yuyu Nong, Sainan Li, Yang Zhou, Xuanlin Liu, Duo Liu, Yanjie Li
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引用次数: 0
Abstract
Introduction: Studies show that Pinelliae Rhizoma Praeparatum (PRP) has some pharmacological effects in enhancing immunity and against gout.
Objectives: A mathematical model was created for extraction process optimization, analysis and identification, activity screening, and isolation and purification; moreover, the mechanism of action was studied.
Methods: First, the extraction of PRP was investigated using the gray wolf optimization mathematical regression model; the extraction variables were optimized to maximize the yield. Second, we used network pharmacological analysis to predict potential targets for PRP in treating gout; xanthine oxidase inhibitors (XODIs) were rapidly screened using AUF-MS and enzyme-catalyzed reaction kinetics. The potential antigout effects of the obtained active substances were verified using molecular docking and molecular dynamics simulation analysis. Finally, with activity screening as the guide, an HSCCC method combined with consecutive injection using the UNIFAC mathematical model and semipreparative HSCCC was successfully developed for the separation and purification of XODIs.
Results: The results verified that uridine, guanosine, adenosine, liquiritin, and liquiritigenin of PRP exhibited high biological affinity toward XOD.
Conclusion: This study clarifies the mechanisms of action of a medicinal plant of interest at the molecular level and can provide more opportunities for the discovery and development of new therapeutic drugs from other food resources.
期刊介绍：
Phytochemical Analysis is devoted to the publication of original articles concerning the development, improvement, validation and/or extension of application of analytical methodology in the plant sciences. The spectrum of coverage is broad, encompassing methods and techniques relevant to the detection (including bio-screening), extraction, separation, purification, identification and quantification of compounds in plant biochemistry, plant cellular and molecular biology, plant biotechnology, the food sciences, agriculture and horticulture. The Journal publishes papers describing significant novelty in the analysis of whole plants (including algae), plant cells, tissues and organs, plant-derived extracts and plant products (including those which have been partially or completely refined for use in the food, agrochemical, pharmaceutical and related industries). All forms of physical, chemical, biochemical, spectroscopic, radiometric, electrometric, chromatographic, metabolomic and chemometric investigations of plant products (monomeric species as well as polymeric molecules such as nucleic acids, proteins, lipids and carbohydrates) are included within the remit of the Journal. Papers dealing with novel methods relating to areas such as data handling/ data mining in plant sciences will also be welcomed.
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