Title:Interaction between the Antimalarial Drug Dispiro-Tetraoxanes and Human Serum Albumin: A Combined Study with Spectroscopic Methods and Computational Studies
DOI:10.1021/acsomega.9b04095
ligand name:TO1
ligand smiles:ClCCCS(=O)(=O)CN1CCC2(CC1)OOC1(CCCC1)OO2
key residue(hbond):ASP324;LYS212 d
key residue(hydrophobic):
PDB ID:
Binding Area:subdomain IIA d

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;4.21*10^3;
kq;4.21*10^12;
n;1.274;
K;
Ka;
Kb;6.233*10^4;
ΔH;
ΔS;
ΔG;
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)





