Title:Insights into the molecular interaction between two polyoxygenated cinnamoylcoumarin derivatives and human serum albumin
DOI:10.1039/c7cp00681k
ligand name: BAC
ligand smiles:C1=C(C=CC2=C1C=C(C(=O)O2)C(C=CC3=CC=C4C(=C3)OCO4)=O)O
key residue(hbond):His242;Arg222;Arg257;Ser192 d
key residue(hydrophobic):
PDB ID:
Binding Area:Sudlow site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;310;
KSV;2.02*10^6;1.33*10^6;
kq;4.4*10^14;2.66*10^14
n;1.23;1.08;
K;
Ka;
Kb;39.0*10^6;4.10*10^6;
ΔH;-144.48;-144.48;
ΔS;-339.33;-339.33;
ΔG;-43.31;-39.23;
Kd;


#ITC#
parameter;
pH;
T;298;
n;0.927;
K;
Ka;
Kb;3.39*10^4;
ΔH;127.654;
ΔS;513.2163;
ΔG;-25.2845;
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;7.05*10^-14;
E;0.68;
R0;3.38;
r;2.96;
EFRET;
F0;939.13;
F;292.35;


#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)





