Exploring the Active Compounds of Traditional Mongolian Medicine in Intervention of Novel Coronavirus (2019-nCoV) Based on Molecular Docking Method

Yu, Jiuwang; Wang, Lu; Liu, Bao

doi:10.26434/chemrxiv.11882838

Cited by 1 publication

(1 citation statement)

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“…In the past millennium, Mongolian medicine has played a unique role in the prevention and treatment of epidemic and it has very good clinical effect in curing and preventing infectious diseases such as influenza, tuberculosis, SARS,H7N9 and H1N1. According to Mongolian medicine, the outbreak infectious diseases are called pestilence and the treatment of pestilence is an important part of Mongolian medicine.The 2019-nCoV pneumonia belongs to the category of"epidemic fever" and "sticky epidemic" in Mongolian medicine, it is a pestilence fever caused by virus infection [2]. Therefore, in the development stage of specific western medicine, the combination of Mongolian, Chinese and Western medicine may be a breakthrough.…”

Section: Introductionmentioning

confidence: 99%

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

Cheng

Tang²,

Bao³

et al. 2020

Preprint

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<a></a><a></a><a></a><a>Objective</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. Methods: 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 × 10−6) , 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. Result: 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.

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Section: Introductionmentioning

confidence: 99%