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Bioorg Chem ; 116: 105274, 2021 11.
Article in English | MEDLINE | ID: covidwho-1363884

ABSTRACT

Traditional Chinese herbal compound prescription in Xuanfei Baidu Tang (XBT) has obvious effects in the treatment of COVID-19. However, its effective compounds and targets for the treatment of COVID-19 remain unclear. Computer-Aided Drug Design is used to virtually screen out the anti-inflammatory or anti-viral compounds in XBT, and predict the potential targets by Discovery Studio 2020. Then, we searched for COVID-19 targets using Genecards databases and Protein Data Bank (PDB) databases and compared them to identify targets that were common to both. Finally, the target we screened out is: TP53 (Tumor Protein P53). This article also shows that XBT in the treatment of COVID-19 works in a multi-link and overall synergistic manner. Our results will help to design the new drugs for COVID-19.


Subject(s)
Anti-Inflammatory Agents, Non-Steroidal/pharmacology , Antiviral Agents/pharmacology , COVID-19 Drug Treatment , Drugs, Chinese Herbal/pharmacology , SARS-CoV-2/drug effects , Anti-Inflammatory Agents, Non-Steroidal/chemistry , Antiviral Agents/chemistry , Drug Evaluation, Preclinical , Drugs, Chinese Herbal/chemistry , Humans , Medicine, Chinese Traditional , Molecular Structure , SARS-CoV-2/metabolism , Tumor Suppressor Protein p53/antagonists & inhibitors , Tumor Suppressor Protein p53/metabolism
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