甘草酸作为一种有前途的抗 SARS - CoV - 2 的氪石 :临床,实验性的,和理论证据。
关键词: 11β-HSD, 11β-hydroxysteroid dehydrogenase 3CLpro, 3-chymotrypsin-like protease ACE2, Angiotensin converting enzyme 2 ADMET, absorption distribution metabolism excretion and toxicity ARDS, acute respiratory distress syndrome CHM, Chinese herbal medicine CNS, central nervous system COVID-19, Coronavirus Disease 2019 CTD, C-terminal domain Experimental and computational evidences Glycyrrhizin HMGB1, high-mobility-group box1 IL, Interleukin INF-γ, interferon-γ KEGG, Kyoto Encyclopedia of Genes and Genomes MD, molecular dynamics MERS, Middle East respiratory syndrome MM/GBSA, Molecular Mechanics/Generalized Born Surface Area MM/PBSA, Molecular Mechanics Poisson-Boltzmann Surface Area MR, mineralocorticoid receptor Molecular docking interactions NO, nitric oxide NTD, N-terminal domain ORF, open reading frame PLpro, papain-like protease RBD, receptor-binding domain RMSD, Root mean square deviation RMSF, Root mean square fluctuation ROS, reactive oxygen species RSV, respiratory syncytial virus RTC, replication-transcription complex RdRp, RNA-dependent RNA polymerase SARS-CoV-2 SARS-CoV-2, Severe acute respiratory syndrome coronavirus-2 SI, Selectivity index TCM, Traditional Chinese Medicine TLR, Toll-like receptor TNF-α, Tumor necrosis factor α Traditional Chinese medicine nsp, non-structural protein
来 源:
DOI:10.1016/j.molstruc.2022.134642
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