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Molecular docking parameters for the interaction between α-LA and SHMP at different pH values.
| pH value | Electrostatic interactions | Hydrogen bonding | van der Waals’ interactions | Docking energy (kcal mol−1) |
Binding affinity (M−1) |
|---|---|---|---|---|---|
| 2.0 | Lys58*, Tyr103, His107 | Glu49#, Tyr103, Trp104, Lys108* | – | −6.2 | 3.53 × 104 |
| 7.4 | − | Ser64, Gln65, Asp78 | Ile41, Thr48, Tyr50, Ser63, Leu81, | −5.3 | 0.77 × 104 |
