Title:Investigating the interaction between sertraline hydrochloride and human serum albumin using equilibrium dialysis and spectroscopic methods
DOI:10.1016/j.inoche.2024.112586
ligand name:SRH
ligand smiles:CN[C@H]1CC[C@@H](C2=CC(Cl)=C(Cl)C=C2)C2=C1C=CC=C2
key residue(hbond):
key residue(hydrophobic):Phe206;Ala210;Trp214;Leu347;Leu481;Val482;
PDB ID:
Binding Area: site I d


#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;305;308;
KSV;2.984*E3;3.231*E3;3.737*E3;3.876*E3;
kq;2.984*E11;3.231*E11;3.737*E11;3.876*E11;
n;
K;
Ka;
Kb;38.3707;41.1150;41.9759;45.0817;
ΔH;8.736;8.736;8.736;8.736;
ΔS;59.864;59.864;59.864;59.864;
ΔG;-9.10;-9.40;-9.52;-9.70;
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;Equilibrium dialysis
parameter;
pH;
T;298;
n;2.02;
K;
Ka;
Kb;21.45;
ΔH;
ΔS;
ΔG;-7.59;
Kd;


#Kinetic Parameters Describing Michaelis–Menten Constant#
HSA/Ligand;RA (%);Vmax;Km;kcat;kcat/Km;



#FRET from Steady State Measurements#
parameter;
pH;
T;
J;3.017*E-15;
E;0.2077;
R0;1.95;
r;2.44;
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)





