12.17 文献调研

泽泻醇C Alisol C

1. Alisol B 23-acetate broadly inhibits coronavirus through blocking virus entry and suppresses proinflammatory T cells responses for the treatment of COVID-19 - ScienceDirect：Alisol B 23-acetate reduced ∼ 1-log10 viral titer at 10 μM in the supernatant. Interestingly, alisol A, alisol C and their derivatives had no inhibitory effect on the viral copies. 

汉黄芩苷 Wogonoside

1. Full article: Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro: We then tested the inhibitory activity of four major ingredients from S. baicalensis: baicalein, baicalin, wogonin, and wogonoside in vitro. Baicalein showed the most potent anti-SARS-CoV-2 3CLpro activity with an IC50 of 0.39 µM (Figure 1(B) and Table 1). Baicalin inhibited SARS-CoV-2 3CLpro activity for about 41% at 50 µM with an IC50 of 83.4 µM (Figure S1), while wogonin and wogonoside were not active at this concentration.
2. Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients | Acta Pharmacologica Sinica: didn't mention Wogonoside. solve Crystal structure of SARS-CoV-2 3CLpro in complex with baicalein.
3. en:These natural compounds (Wogonoside and Isoliquiritigenin) may be anti-diabetic, anticancer, antibacterial candidates for drug design. 

毛蕊异黄酮苷 Calycosin-7-O-β-D-glucoside

1. Repositioning therapeutics for COVID-19: virtual screening of the potent synthetic and natural compounds as SARS-CoV-2 3CLpro inhibitors | Journal of the Iranian Chemical Society：计算方法（对接）预测毛蕊异黄酮苷可以抑制3CL，没做生物实验
2. Exploration of SARS-CoV-2 Mpro Noncovalent Natural Inhibitors Using Structure-Based Approaches | ACS Omega：计算方法（基于药效团的虚筛，ML预测）预测毛蕊异黄酮苷可以抑制3CL（mpro)，没做生物实验

黑色素 Melanin

1. Unraveling the roles of vitamin D status and melanin during Covid‑19 (Review)：The present review article aimed to shed light on a range of mostly overlooked host factors, such as vitamin D status and melanin pigments, that may influence the course and outcome of COVID‑19. 

(+)-Paulownin

环黄芪醇 Cycloastragenol  

Licoisoflavanone

1. Schaftoside inhibits 3CLpro and PLpro of SARS-CoV-2 virus and regulates immune response and inflammation of host cells for the treatment of COVID-19 - ScienceDirect: The above compounds were then evaluated by enzymatic assays. At 8 μmol/L, schaftoside (1), vicenin-2 (2), and licoisoflavanone (3) could inhibit 3CLpro by 75.9%, 76.53%, and 66.86%, respectively, with 82.29% for the positive control GC376；The IC50 values of schaftoside (1.73 ± 0.22 μmol/L), vicenin-2 (1.43 ± 0.20 μmol/L), and licoisoflavanone (1.52 ± 0.14 μmol/L) against 3CLpro, and that of schaftoside (3.91 ± 0.19 μmol/L) against PLpro were all below 5 μmol/L (Fig. 2A and B). Given that licoisoflavanone showed obvious cytotoxicity with CC50 of 84.45 μmol/L .......
2. Identification of Potential Anti‐COVID‐19 Drug Leads from Medicinal Plants through Virtual High‐Throughput Screening - Firouzi - 2023 - ChemistrySelect - Wiley Online Library： 计算预测（数据库分析？）其和 PLpro有结合

甘草黄酮B Licoflavone B

1. Polypharmacology of some medicinal plant metabolites against SARS-CoV-2 and host targets: Molecular dynamics evaluation of NSP9 RNA binding protein: Journal of Biomolecular Structure and Dynamics: Vol 40, No 22: MD simulation supports the robust stability of Ochnaflavone and Licoflavone B against NSP9 at the active sites via hydrophobic interactions, H-bonding, and H-bonding facilitated by water.

3-O-Methylquercetin

• 有非常详细的计算预测抗病毒的工作，其分析思路可做参考：Discovery of natural products to block SARS-CoV-2 S-protein interaction with Neuropilin-1 receptor: A molecular dynamics simulation approach - ScienceDirect

23-羟基白桦酸

Kanzonol C 

4-Hydroxylonchocarpin 

Glabrol 光甘草醇

8-异戊烯基柚皮素

1. Compounds derived from Humulus lupulus inhibit SARS-CoV-2 papain-like protease and virus replication - ScienceDirect：本文确证了该化合物的PLpro抑制活性，用来对接的蛋白构象为PDB ID：6WX4（单体）