Research Article
A Network Pharmacology-Based Approach to Investigate the Novel TCM Formula against Huntington’s Disease and Validated by Support Vector Machine Model
Table 8
Receptor-ligand nonbond relationship observed in four target proteins during docking.
| Protein | Candidates | Residues |
| CK2A2 | | L46 | G47 | R48 | V54 | V67 | K69 | F114 | Y116 | N119 | H161 | M164 | L175 | | | | Flazine | Hb | H | E;H | Hb | Hb | - | - | - | Hb | - | Hb | Hb | | | | Typhic Acid | Hb | - | E;Hb;H | - | - | Hb | Hb | - | H | H | Hb | Hb | | | mtHSP70 | | D59 | G61 | N64 | T86 | K121 | E222 | D244 | G246 | G247 | D251 | E313 | K316 | G387 | D414 | | Febrifugine | - | H | H | - | H | E;H | H | H | H | E;H | - | - | H | E | | Holantosine C | H | - | - | - | - | E;H | - | H | H | E | - | - | - | - | | Cassaine | - | - | - | H | - | E;H | E;H | H | H | E | H | H | - | - | STK3 | | G36 | S37 | Y38 | V41 | K56 | E70 | G105 | K148 | L153 | D164 | K298 | | | | | 2,2′-[Benzene-1,4-diylbis- (meth | - | - | - | Hb | - | - | H;E | H;E | - | E | E | | | | | anediyloxybenzene-4,1-diyl)]- | | | | | | | | | | | | | | | | bis(oxoacetic acid) | | | | | | | | | | | | | | | | Control | H | H | H | Hb | H | E | - | - | Hb | E;H | - | | | | LATS1 | | P481 | Y597 | K608 | R618 | N620 | D623 | | | | | | | | | | (+)-Taraxafolin B | H | H | H;E | H;E | P | H;E | | | | | | | | |
|
|
H: H-bond, E: electrostatic interaction, and Hb: hydrophobic interaction. |