I have done with the molecular docking by using autodock vina tools, then i calculated inhibition constant from binding energy. Now how i can correlate inhibition constant with binding energy in my results?.
Article Molecular docking analysis and molecular dynamics simulation...
this might be helpful regarding this query!
Thanks you so much for your suggestion, surely it will work
Of course, there is. In order to affect the function of a protein, a drug molecule needs to bind it. The quantitative relationship between IC50 and Kd is called Cheng-Prusoff equation. However, the equation must be used with caution - it only works under certain conditions (see below).
https://en.wikipedia.org/wiki/IC50
His,
Yes, check this explanation.
http://autodock.scripps.edu/faqs-help/faq/how-autodock-4-converts-binding-energy-kcal-mol-into-ki
Please check articles links below,
Article Novel Non-Peptide Inhibitors against SmCL1 of Schistosoma ma...
Article Linear Relationships between the Ligand Binding Energy and t...
Autodock uses the binding energy to calculate the inhibition constant. The binding energy is the free energy change for the protein-inhibitor interaction (ΔG). This is used to determine the inhibition constant (ki) which is, in turn, the dissociation constant (Kd) of the protein-inhibitor complex.
Agree with Dmitri Kireev and Tushar Chakraborty " In order to affect the function of a protein, a drug molecule needs to bind it. The quantitative relationship between IC50 and Kd is called Cheng-Prusoff equation", " Autodock uses the binding energy to calculate the inhibition constant. The binding energy is the free energy change for the protein-inhibitor interaction (ΔG). This is used to determine the inhibition constant (ki) which is, in turn, the dissociation constant (Kd) of the protein-inhibitor complex"
Also inhibition constant is in nano Molar so we can assume that our targeted compound is good.
But how i can calculate the inhibition constant theocratically?
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