Title:Interaction and binding kinetics of different substituted pyrazines with HSA: based on multispectral, physiological activity, and molecular dynamics simulations
DOI:10.1155/2024/4373558
ligand name:TTMP
ligand smiles:CC1=NC(C)=C(C)N=C1C
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:


#Binding and thermodynamic parameters#
parameter;
pH;
T;291;301;310;
KSV;2.029*E4;1.924*E4;1.855*E4;
kq;2.029*E12;1.924*E12;1.855*E12;
n;1.0632;1.0968;1.1145;
K;
Ka;3.6091*E4;4.6655*E4;5.2856*E4;
Kb;
ΔH;15.17;15.17;15.17;
ΔS;139.50;139.50;139.50;
ΔG;-25.39;-26.90;-28.03;
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;301;
J;49.30*E-14;
E;0.5594;
R0;4.39;
r;4.22;
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)





