Document Detail

An integrated strategy of ultra-high-performance liquid chromatography/quadrupole-time-of-flight mass spectrometry and virtual screening for the identification of α-glucosidase inhibitors in acarviostatin-containing complex.
MedLine Citation:
PMID:  24377104     Owner:  NLM     Status:  In-Process    
We propose a strategy that integrates ultra-performance liquid chromatography/quadrupole-time-of-flight mass spectrometry (UPLC/Q-TOF-MS) and virtual docking to identify inhibitors of multiple human -glucosidases. UPLC yielded AIB656, an acarviostatin-containing complex, which was analyzed by Q-TOF-MS to acquire structural information and was tested for inhibition of N-terminal (MGAM-N), C-terminal (MGAM-C) catalytic domain of maltase-glucoamylase, and human pancreatic -amylase (HPA).A systematic computational study was performed to evaluate the inhibition activity for 51 identified acarviostatins with various sizes, including trace or difficult-to-prepare ingredients. We evaluated the selectivities of three -glucosidases to acarviostatins and revealed the strong inhibition of MGAM-Nby acarviostatin I0-1. The high accuracy of the dual-screening was validated using enzyme inhibition assays, and docking was suggested as a possible mechanism for the strong inhibition of MGAM-N by acarviostatin I0-1 and of MGAM-C by acarbose (acarviostatin I01). No compound in AIB656 was suitable for inhibiting all three -glucosidases. Compared with conventional chromatographic separation and inhibitory activity detection, integrating UPLC/Q-TOF-MS identification and virtual validation was more convenient and more reliable. This strategy clearly demonstrates that MS data-based fingerprinting is a meaningful tool not only in identifying constituents in complex matrix but also in directly screening for powerful trace ingredients in natural products.
Liqiang Wanga; Qingxin Cui; Yuanyuan Hou; Fang Bai; Jixue Sun; Xiaofang Cao; Pi Liu; Min Jiang; Gang Bai
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of chromatography. A     Volume:  1319     ISSN:  1873-3778     ISO Abbreviation:  J Chromatogr A     Publication Date:  2013 Dec 
Date Detail:
Created Date:  2013-12-27     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9318488     Medline TA:  J Chromatogr A     Country:  Netherlands    
Other Details:
Languages:  eng     Pagination:  88-96     Citation Subset:  IM    
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