Thermodynamics, molecular modelling and denaturation studies on exploring the binding mechanism of Tetramethylpyrazine (cas 1124-11-4) with human serum albumin

Add time:09/26/2019    Source:sciencedirect.com

Tetramethylpyrazine (cas 1124-11-4) (TMPZ), a Chinese herb effectively used for cardiovascular disorders. The present study reports in vitro interaction studies of TMPZ with human serum albumin (HSA) using various spectroscopic, isothermal titration calorimetric (ITC), molecular modelling studies. The association constant (Ka), standard enthalpy change (ΔHo), standard entropy change (ΔSo) and standard Gibbs energy change (ΔGo) were obtained from ITC. The thermodynamic investigations suggest that the interaction of HSA and TMPZ is an exothermic process and enthalpy driven. Far-UV CD spectroscopy has been applied to check the stability of HSA in presence of TMPZ under thermal and chemical denaturant condition. Molecular docking was performed to confirm the binding site of TMPZ on HSA and amino acids involved in the binding process and it is found that TMPZ binds at Sudlow site I of HSA. Comparative MD simulation study of HSA and HSA-TMPZ complex shows that the structure of HSA in both systems is stable and has almost similar properties. The binding free energies calculated from the molecular mechanics/Poisson-Boltzmann surface area (MM-PBSA) method showed that van der Waals forces are the predominant intermolecular forces. Esterase-like activity of HSA decreases in the presence of TMPZ. Thus, this study will provide useful information regarding the interaction of TMPZ with HSA, helping to understand the activity and mechanism of drug binding and highlights its importance in the clinical medicine.

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