Title:Mitigation of ribose and glyoxal induced glycation, AGEs formation and aggregation of human serum albumin by citrus fruit phytochemicals naringin and naringenin: An insight into their mechanism of action
DOI:10.1016/j.foodres.2022.111358
ligand name:Naringin
ligand smiles:C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:subdomain IIA

#Binding and thermodynamic parameters#
parameter;
pH;
T;290;300;310;
KSV;10200;25500;27300;
kq;0.181*10^13;0.453*10^13;0.484*10^13;
n;1.242;1.054;1.061;
K;
Ka;
Kb;19700;30400;32900;
ΔH;19.417;19.417;19.417;
ΔS;149.634;149.634;149.634;
ΔG;-23.976;-25.473;-26.969;
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;4.470*10^-15;
E;0.153;
R0;2.141;
r;2.846；
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)
LYS195;;;65.94;
GLU292;;;37.13;
ARG218;;;36.97;
ARG222;;;32.5;
ALA291;;;29.36;
LYS199;;;24.7;
TRP214;;;22.16;
SER192;;;22.14;
TYR150;;;13.94;
GLU153;;;11.35;
VAL293;;;11.22;





