Title:An insight into the interaction between Indisulam and human serum albumin: Spectroscopic method, computer simulation and in vitro cytotoxicity assay
DOI:10.1016/j.bioorg.2022.106017
ligand name:Indisulam
ligand smiles:C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;293;298;303;310;
KSV;1.73*10^5;1.56*10^5;1.53*10^5;1.35*10^5;
kq;2.75*10^13;2.47*10^13;2.43*10^13;2.14*10^13;
n;1.03;1.01;1.00;0.98;
K;
Ka;2.43*10^5;1.78*10^5;1.52*10^5;1.09*10^5;
Kb;
ΔH;-33.59;-33.59;-33.59;-33.59;
ΔS;-12.16;-12.16;-12.16;-12.16;
ΔG;-30.03;-29.97;-29.91;-29.82;
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;
1:0;;10.33;522.04;1.73;3.26;
1:5;;10.46;760.56;1.74;2.25;
1:10;;10.23;905.56;1.70;1.88;



#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)





