Title:Novel piperonal 1,3,4-thiadiazolium-2-phenylamines mesoionic derivatives: Synthesis, tyrosinase inhibition evaluation and HSA binding study
DOI:10.1016/j.ijbiomac.2018.02.050
ligand name:PMI-6
ligand smiles:BrC1=CC=C(NC2=N[N+](=C(S2)C2=CC=C3OCOC3=C2)C2=CC=CC=C2)C=C1
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;296;303;310;
KSV;4.26*10^4;4.05*10^4;2.81*10^4;
kq;4.26*10^12;4.05*10^12;2.81*10^12;
n;
K;
Ka;8.08*10^4;7.22*10^4;5.96*10^4;
Kb;
ΔH;-16.5;-16.5;-16.5;
ΔS;38.2;38.2;38.2;
ΔG;-27.8;-28.1;-28.3;
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;1.20*10^-14;
E;
R0;2.53;
r;2.82;
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)





