Title:Molecular mechanism and thermodynamic study of Rosuvastatin interaction with human serum albumin using a surface plasmon resonance method combined with a multi-spectroscopic, and molecular modeling approach
DOI:10.1016/j.ejps.2021.106005
ligand name:Rosuvastatin
ligand smiles:CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:site I(subdomain IIA)

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;305;310;318;
KSV;0.6759*10^6;0.6781*10^6;0.6786*10^6;0.6309*10^6;
kq;
n;0.99;0.87;0.84;0.65;
K;
Ka;5.64*10^4;1.43*10^4;1.09*10^4;0.08*10^4;
Kb;
ΔH;-161.93;-161.93;-161.93;-161.93;
ΔS;-450;-450;-450;-450;
ΔG;-27.44;-24.88;-22.02;-18.41;
Kd


#ITC#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Cp;
Kd;


#UV-vis absorption spectroscopy#
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#other_method#
method;
parameter;
pH;
T;
n;
K;
Ka;
Kb;
ΔH;
ΔS;
ΔG;
Kd;


#Kinetic Parameters Describing Michaelis–Menten Constant#
HSA/Ligand;RA (%);Vmax;Km;kcat;kcat/Km;




#FRET from Steady State Measurements#
parameter;
pH;
T;
J;4.04*10^-14;
E;0.3276;
R0;
r;
EFRET;
F0;
F;


#Changes in the ASA(Å2) Values of the Interacting Residues of HSA and ligand Complex
residues;ASA(Å2) of HSA;ASA(Å2)of com;ΔASA(Å2)





