Title:Synthesis, characterization and investigating the binding mechanism of novel coumarin derivatives with human serum albumin: Spectroscopic and computational approach
DOI:10.1016/j.molstruc.2022.132366
ligand name:L1
ligand smiles:COC1=C(O)C=CC(N\C=C2\C(=O)OC3=C(C=CC=C3)C2=O)=C1
key residue(hbond):Arg257;His242 d
key residue(hydrophobic):
PDB ID:
Binding Area:site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;296;303;310;
KSV;7.13*10^4;5.65*10^4;5.48*10^4;
kq;7.13*10^12;5.65*10^12;5.48*10^12;
n;1.10;0.99;0.94;
K;
Ka;
Kb;2.39*10^5;0.561*10^5;0.288*10^5;
ΔH;-115.78;-115.78;-115.78;
ΔS;-289.17;-289.17;-289.17;
ΔG;-30.19;-29.56;-26.14;
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;
T;
pH;
T;
J;
E;
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)





