Title:One-pot synthesis via 1,3-dipolar cycloaddition reaction to piperazinyl-quinolinyl dispiro heterocyclic derivatives and spectrofluorometric and molecular docking studies on their binding with human serum albumin
DOI:10.1016/j.molstruc.2017.08.017
ligand name:15l
ligand smiles:CN1CCN(CC1)C1=NC2=CC=CC=C2C=C1C1C2CCCN2C2(C(=O)C3=C4C2=CC=CC4=CC=C3)C11SC(=S)NC1=O
key residue(hbond):TYR263;ASN267 d
key residue(hydrophobic):
PDB ID:
Binding Area:site I

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;
KSV;1.21*10^4;
kq;1.21*10^12;
n;1.04;
K;
Ka;
Kb;1.81*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)





