Title:Exploration of Binding Affinities of a 3β,6β-Diacetoxy-5伪-cholestan-5-ol with Human Serum Albumin: Insights from Synthesis, Characterization, Crystal Structure, Antioxidant and Molecular Docking
DOI:10.3390/molecules28165942
ligand name:3β,6β-diethoxy-5α-cholestane-5-ol
ligand smiles:CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CCCC(C)C)C3C[C@@H](OC(C)=O)[C@@]2(O)C1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;298;308;318;
KSV;1.45*E4;1.49*E4;1.5*E4;
kq;1.45*E12;1.49*E12;1.5*E12;
n;1;1;1;
K;
Ka;
Kb;3.18*E4;2.72*E4;2.42*E4;
ΔH;-11.87;-11.54;-11.21;
ΔS;20.12;19.72;19.32;
ΔG;-41.25424;-39.87352;-38.4928;
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)





