[Analysis of the whole genome traceability and transmission path simulation experiment of the local cluster COVID-19 epidemic].

Objective: To trace and characterize the whole genome of SARS-CoV-2 of confirmed cases in the outbreak of COVID-19 on July 31, 2021 in Henan Province. Method: Genome-wide sequencing and comparative analysis were performed on positive nucleic acid samples of SARS-CoV-2 from 167 local cases related to the epidemic on July 31, 2021, to analyze the consistency and evolution of the whole genome sequence of virus. Results: Through high-throughput sequencing, a total of 106 cases of SARS-CoV-2 whole genome sequences were obtained. The results of genome analysis showed that the whole genome sequences of 106 cases belonged to the VOC/Delta variant strain (B.1.617.2 clade), and the whole genome sequences of 106 cases were shared with the genomes of 3 imported cases from Myanmar admitted to a hospital in Zhengzhou. On the basis of 45 nucleotide sites, 1-5 nucleotide variation sites were added, and the genome sequence was highly homologous. Conclusion: Combined with the comprehensive analysis of viral genomics, transmission path simulation experiments and epidemiology, it is determined that the local new epidemic in Henan Province is caused by imported cases in the nosocomial area, and the spillover has caused localized infection in the community. At the same time, it spills over to some provincial cities and results in localized clustered epidemics.

Screening potential Q-Marker from Huoxiang Zhengqi Shui based on UPLC-Q-TOF-MS fingerprints and molecular docking

Objective To screen the potential quality markers (Q-Marker) of anti-coronavirus of Huoxiang Zhengqi Shui (, HZS) based on the ultra-performance liquid chromatography-quadrupole-time of flight-mass spectrometry (UPLC-Q-TOF-MS) fingerprints and molecular docking. Methods UPLC-Q-TOF-MS fingerprints and chemometric methods were employed to establish fingerprints and find out the difference between the peaks for the 27 batches of HZS samples. The SARS-CoV-2 main protease (Mpro) inhibition potential of the differential compounds among the 27 batches of HZS were further predicted by molecular docking with remdesivir as positive control. Results The UPLC-Q-TOF-MS fingerprints of 27 batches of HZS samples were set up with 27 common peaks. Combined with hierarchical clustering analysis (HCA) and principal component analysis (PCA), 14 common peaks were determined as differential compounds, and nine of them were identified as hesperidin, oxypeucedanin, neobyakangelicol, sinensetin, glycyrrhizic acid, 3,5,6,7,8,3',4'-heptamethoxyflavone, tangeretin, imperatorin and phellopterin. Molecular docking results showed that a total of six differential compounds were proven to have a certain inhibitory effect on SARS-CoV-2 Mpro, which can be used as potential Q-Marker of HZS, including hesperidin, oxypeucedanin, neobyakangelicol, glycyrrhizic acid, imperatorin and phellopterin. Conclusion The potential Q-Marker of HZS was determined by UPLC-Q-TOF-MS fingerprints, chemometric analysis and molecular docking. This method may provide a certain reference for the identification of various drug components, analysis of the differences of the same type drug components and pharmaceutical activity evaluation. Copyright © 2022 Editorial Office of Chinese Traditional and Herbal Drugs. All rights reserved.