<p><a></a><a></a><a></a><a><b>Objective</b></a>:
To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution
mass spectrometry and find potential inhibitors that can respond to 2019-nCoV
from active compounds of Agsirga by molecular docking technology.</p>
<p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass
spectrometry was adopted to identify the complex components of Mongolian
medicine Agsirga, and separated by the high-resolution mass spectrometry
Q-Exactive detector. Then the Orbitrap detector was used in tandem
high-resolution mass spectrometry, and the related molecular and structural
formula were found by using the chemsipider database and related literature,
combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) ,
retention time, primary mass spectra, and secondary mass spectra information,
The fragmentation regularities of mass spectra of these compounds were deduced.
Taking ACE2 as the receptor and deduced compounds as the ligand, all of them
were pretreated by discover studio, autodock and Chem3D. The molecular docking
between the active ingredients and the target protein was studied by using
AutoDock molecular docking software. The interaction between ligand and
receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p>
<p><b>Result</b>:
Based on the fragmentation patterns of the reference compounds and consulting
literature, a total of 96 major alkaloids and stilbenes were screened and
identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with
molecular docking, a conclusion was got that there are potential active
substances in Mongolian medicine Agsirga which can block the binding of
ACE2 and 2019-nCoV at the molecular level.</p>
Benzodiazepine Analogues. Part 20. Mass Spectrometric Analysis of Benzoxathiepine Derivatives