Table 3 Molecular docking parameters for the interaction between α-LA and SHMP at different pH values.

From: Multispectroscopic and computational insights into amyloid fibril formation of alpha lactalbumin induced by sodium hexametaphosphate

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

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