## 2 Results
### Molecular Docking  
Previous studies have reported the presence of potential chemical components for treating SARS-CoV-2 in _A. paniculata_[19; 20]. Therefore, 30 _A. paniculata_ compounds and four proteins (_S_ protein, PLpro, RdRp, and ACE2) were selected related to SARS-CoV-2 for molecular docking. The SARS-CoV-2 spike protein can bind to the human ACE2 receptor, enabling the fusion of the viral and host cell membranes, resulting in infection [21]. The PLpro and RdRP proteins are critical for viral infection and replication, making them \begin{table}
\begin{tabular}{c c c c c c} \hline \hline
**Group** & **Compounds** & **Retention Time** & **Fomula** & **Measured Mass (m/z)** & **MS/MS Fragment** \\ \hline  & & & & & 351.2167, \\  & & & & & 333.2059, \\  & & & & & 333.2062, \\  & & & & 315.1956, \\  & & & & & 297.1852, \\  & & & & & 285.1850, \\  & & & & & 257.1555, \\  & & & & & 263.1280, \\  & & & & & 245.1176, \\  & & & & & 217.1226 \\  & & & & & 333.2062, \\  & & & & 315.1956, \\  & & & & & 297.1851, \\  & & & & & 285.1847, \\  & & & & & 257.1542 \\  & & & & & 333.2058, \\  & & & & & 315.1975, \\  & & & & & 297.1849, \\  & & & & & 285.1849, \\  & & & & & 257.1534 \\  & & & & & 335.2223, \\  & & & & & 317.2115, \\  & & & & & 299.2009, \\  & & & & & 287.2008 \\  & & & & & 297.1852 \\  & & & & & 335.2221, \\  & & & & & 317.2110 \\  & & & & & 299.2006, \\  & & & & & 287.2007 \\  & & & & & 295.1695 \\  & & & & & 315.1956, \\  & & & & & 297.1852, \\  & & & & & 285.1852, \\  & & & & & 257.1539 \\  & & & & & 301.2164, \\  & & & & & 289.2164, \\  & & & & & 261.1848 \\ \hline Flavonoid & & & & & 301.1070, \\  & & & & & 197.0445 \\  & & & & & 197.0447, \\  & & & & & 199.0857 \\  & & & & & 197.0443, \\  & & & & & 121.5874 \\  & 5-Hydroxy-7, 8-dimethoxy flavanone & 23.69 & C\({}_{17}\)H\({}_{16}\)O\({}_{5}\) & 301.1069 & 197.0443, \\  & & & & & 105.0333 \\  & & & & & 167.1066, \\  & & & & & 133.1014, \\  & & & & & 167.0705, \\  & & & & & 163.1516 \\ \hline \hline \end{tabular}
\end{table} 
Table 1: Result of UPLC-MS in _A. paniculata._important antiviral drug targets [22; 23]. Remdesivir is an antiviral drug that treats the Ebola and Marburg viruses [24]. It has been reported as a potential drug to treat SARS-CoV-2 in recent clinical trials [25] and was thus utilized as a positive control in this experiment. In molecular docking, binding energies below \(-6\) kcal/mol indicate strong ligand-protein binding affinity [26]. In our research, remdesivir showed a favorable binding affinity with the spike protein (\(-8.3\) kcal/mol), PLpro (\(-6.8\) kcal/mol), RdRp protein (\(-8.0\) kcal/mol), and ACE2 (\(-7.8\) kcal/mol), suggesting that it plays a role in inhibiting SARS-CoV-2. All compounds selected from _A. paniculata_ showed good docking scores of less than \(-6\) kcal/mol with \(S\) protein, RdRp, and ACE2 (Table 2). However, when docking with PLpro, three compounds (andrographolactone, \(14\)-deoxycardiographico, and bisandrographolide A) did not meet the requirements of less than \(-6\) kcal/mol. There were \(14\), \(14\), \(8\), and \(11\) compounds that showed better binding affinity than remdesivir when docking with \(S\) protein, PLpro, RdRp, and ACE2, respectively. Among these compounds, \(14\)-deoxycardiographico showed good binding affinity with RdRp (\(-6.8\) kcal/mol), PLpro (\(-8.3\) kcal/mol), and ACE2 (\(-7.8\) kcal/mol); \(14\)-deoxy-\(11\)-\(2\)-didehydroadprograblighide showed good binding affinity with \(S\) protein (\(-8.3\) kcal/mol), RdRp (\(-6.8\) kcal/mol), PLpro (\(-8.3\) kcal/mol), and ACE2 (\(-7.8\) kcal/mol); \(3\)-O-\(\beta\)-D-Glucopyranoside/macrophage grapholide showed good binding affinity with \(S\) protein (\(-9.0\) kcal/mol), RdRp (\(-7.2\) kcal/mol), PLpro (\(8.0\) kcal/mol), and ACE2 (\(-8.0\) kcal/mol). These compounds were speculated to have potential for treating SARS-CoV-2. Ligands and receptors bind through various bond energies, especially hydrogen bonds. The 2D visualization of compounds showed the various forces between protein receptors and ligands (Figure 1).