Introduction: SOAT1 protein is a protein that leads to the proliferation of liver cancer cells .
By studying the protein of liver cancer patients in the early stages, researchers found that the activity of a protein called SOAT1 affects the cholesterol stability of cancer cells and leads to their proliferation and transfer
( this protein can be a way to treat liver cancer . )
Sorafenib ( Molecular formula : C21H16ClF3N4O3 ) is a drug that used to treat liver cancer ( This drug is anti cancer)
Sorafenib interferes with the growth of cancer cells, and these cancer cells are eventually destroyed by the body
The purpose of this research is to investigate the effects of sorafenib on SOAT1 protein
Methods: First, prepared the three-dimensional structure of the SOAT1 protein by using the Uniprot site .
Then, we obtain the three-dimensional structure of Sorafenib drugs through the chemspider site.
In the next step, using the Chimera 1.10.2 program, we include changes such as removing ions, adding hydrogen, removing extra chains, etc. in the original protein .
Finally, with the PyRx program, we start docking by loading the modified protein file as macromolecule and the drug file as input
Results: At the end of docking, the results are as follows :
Protein : SOAT1
Sorafenib Binding affinity (kcal/mol) RMSD lower bound RMSD upper bound
Conformation1 -11.1 0 0
Conformation2 -10.5 19 20
Conformation3 -10.3 6.6 12.2
Conformation4 -10.3 18.1 19.8
Conformation5 -10 6.9 12.3
Conclusion: According to Docking studies , we found that conformation of Sorafenib with negative binding affinity and RMSD had effect on SOAT1 protein to treat liver cancer .