Title:Experimental and computational investigation on the interaction of anticancer drug gemcitabine with human plasma protein: effect of copresence of ibuprofen on the binding
DOI:10.3390/molecules27051635
ligand name:gemcitabine
ligand smiles:C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F  
key residue(hbond):ARG209;GLY328 d
key residue(hydrophobic):ALA213;LYS212;VAL216 d
PDB ID:
Binding Area:site I

#Binding and thermodynamic parameters#
parameter;280nm;295nm;295nm;295nm;295nm;
pH;
T;293;293;303;313;323;
KSV;4.7*10^2;4.3*10^2;4.5*10^2;5.8*10^2;5.9*10^2;
kq;8.0*10^10;7.2*10^10;7.6*10^10;9.8*10^10;9.9*10^10;
n;;1.1;1.1;1.1;1.1;
K;
Ka;
Kb;;8.2*10^2;9.6*10^2;10.1*10^2;11.2*10^2;
ΔH;;7.8;7.8;7.8;7.8;
ΔS;;82.6;82.6;82.6;82.6;
ΔG;;-16.4;-17.2;-18.1;-18.9;
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;
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)





