3.2 Virtual Screening
From the compound-target interaction network constructed by analyzing the docking results, it can be seen that 2007_22057, 2007_22325, 2007_15317, 8909 and 7959 and NLRP3, CASP1, TP53 and HSPAB1 simultaneously obtained higher scores, indicating that these five Chinese herbal medicines are These four proteins have higher binding affinity, so these five small molecules are selected as the latter. Due to CASP1, TP53 and HSPAB1 lack relevant data for the study. Therefore, NLRP3 protein was used as a key protein for further research. Compound 17 ,which was obtained from the Jacob Fulp’ study was selected as the control for the reason that it showed good biological activity in medicinal chemistry experiments. 2D diagram of combined pattern in five targets complexes was shown in Figure 9 . Based on the docking pose of NLRP3 (Figure 10), the amino cation of 2007_22057 formed a hydrogen bond(2.1 Å ) with GLU184 of NLRP3 and a hydrogen bond(3.4 Å ) with GLU864 of NLRP3. The tertiary carbon of 2007_22057 formed a hydrogen bond(2.7 Å) with GLU184 of NLRP3. The amino cation with double bond of 2007_22057 formed a hydrogen bond(3.2 Å ) with GLU184 of NLRP3. The Tertiary Amino of 2007_22057 formed a hydrogen bond(2.8 Å ) with GLU864 of NLRP3 .The secondary carbon of 2007_22057 formed a hydrogen bond (3.3 Å) with GLU864 of NLRP3. The amino cation of 2007_22325 formed two hydrogen bond(1.7 Å and 1.7 Å ) with GLU184 of NLRP3. The amino cation of 2007_22325 formed a hydrogen bond (3.2 Å ) with GLU864 of NLRP3. the amino cation of 2007_15317 formed a hydrogen bond(2.1 Å ) with GLU184 of NLRP3 and a hydrogen bond(3.0 Å ) with GLU864 of NLRP3. The imino group of 2007_15317 formed a hydrogen bond(1.8 Å) with GLU184 of NLRP3. The amino cation of 7959 formed a hydrogen bond(2.0 Å ) with GLU197 of NLRP3 and a hydrogen bond(8.0 Å ) with GLU184 of NLRP3. The amine methyl of 7959 formed a hydrogen bond(3.5 Å) with SER806 of NLRP3. The ether carbon of 8909 formed a hydrogen bond(2.7 Å ) with GLU184 of NLRP3. The amino methylene of 8909 formed a hydrogen bond(2.9 Å) with GLU184 of NLRP3 and a hydrogen bond(3.0 Å ) with GLU864 of NLRP3. Docking result was shown in Table 3. The chemical scaffold of TCM candidates based on docking and controls was shown in Figure 11.