Title:Study on the interaction between nimodipine and five proteinases and the effects of naringin and vitamin C on these interactions by spectroscopic and molecular docking methods
DOI:10.1016/j.saa.2022.120982
ligand name:Nimodipine
ligand smiles:CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC  
key residue(hbond):
key residue(hydrophobic):
PDB ID:
Binding Area:

#Binding and thermodynamic parameters#
parameter;
pH;
T;298;303;310;
KSV;0.0528*10^6;0.0643*10^6;0.0720*10^6;
kq;0.0528*10^14;0.0643*10^14;0.0720*10^14;
n;0.88;0.97;1.03;
K;
Ka;
Kb;13727.77;41247.72;98423.77;
ΔH;124.45;124.45;124.45;
ΔS;497.66;497.66;497.66;
ΔG;-23.85;-26.34;-29.82;
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;1.21*10^-14;
E;0.110;
R0;2.60;
r;3.70;
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)





