Spectroscopic and molecular modeling probing of biophysical influence of β-casein nano-protein on adrenaline and arachidonoyl adrenaline - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Chemical Monthly = Monatshefte für Chemie Année : 2018

Spectroscopic and molecular modeling probing of biophysical influence of β-casein nano-protein on adrenaline and arachidonoyl adrenaline

Hanieh Abolhassani
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Abdol-Khalegh Bordbar
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Najmeh Fani
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Zahra Adibipour
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Mehdi Sahihi
Elham Sattarinezhad
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Samira Gholami
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Maryam Atrian
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Résumé

The interaction mechanism of adrenaline and arachidonoyl adrenalin with β-casein milk protein as a nano-carrier was investigated by fluorescence spectroscopy, molecular docking, and molecular dynamics simulation approaches. The results of fluorescence studies and thermodynamic parameters revealed the negative values of enthalpy and entropy changes for both compounds which illustrate the vital role of hydrogen bond and van der Waals interaction in stabilizing protein-ligand complexes. The docking studies showed that adrenaline binds to several polar and non-polar residues in the inner hydrophobic core of β-casein with binding energy of − 27.25 kJ mol −1 but arachidonoyl adrenalin binds in a core near the surface of this protein with the binding energy of − 28.67 kJ mol −1. Finally, the molecular dynamics simulation results suggested that the interactions between protein and both compounds are very stable and during the whole simulation time no significant protein structure changes were observed, consequently βcasein can be considered as a suitable carrier for adrenaline and arachidonoyl adrenalin.
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hal-04086094 , version 1 (01-05-2023)

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Hanieh Abolhassani, Abdol-Khalegh Bordbar, Najmeh Fani, Zahra Adibipour, Mehdi Sahihi, et al.. Spectroscopic and molecular modeling probing of biophysical influence of β-casein nano-protein on adrenaline and arachidonoyl adrenaline. Chemical Monthly = Monatshefte für Chemie, 2018, 149 (1), pp.185-196. ⟨10.1007/s00706-017-2103-9⟩. ⟨hal-04086094⟩
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