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. 2024 Dec 3;14:30050. doi: 10.1038/s41598-024-80897-y

Table 3.

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