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.