Investigating The Comparative Effect Of Alectinib, Erlotinib, Crizotinib, Carboplatinum And Doxorubicin Drugs On MRC۲ Protein By Molecular Docking Method

The initial effect of a drug on the body may involve just a few targeted proteins, but these targeted proteins can spread layer by layer in the biological network through physical interaction between proteins, and eventually, the drug affects the proteins damaged by cancer and exerts a therapeutic effect. This study examines how five chemotherapy drugs, including Alectinib, Erlotinib, Crizotinib, Carboplatinum and Doxorubicin, interact with the C-type mannose receptor ۲ (MRC۲) Protein, which is a factor in metastasis in various cancers. The aim of this study is to investigate the comparative effect of these drugs on the MRC۲ protein using molecular docking methods. Molecular docking simulations were conducted using UCSF Chimera X ۱.۸ and PyRx software to assess the binding affinities of these drugs to the MRC۲ protein. Structural data for MRC۲ and the drugs were sourced from UniProt, Drug bank and PubChem databases to ensure accuracy in modelling. The docking analysis of the drugs to the protein showed different binding strengths for each drug, indicating distinct interactions with the MRC۲ protein. Molecular docking calculations are carried out in two main steps: posing and scoring, thus generating a ranked list of possible complexes between target and ligands. In this research, the binding affinities for drugs Alectinib, Erlotinib, ,Carboplatinum, Crizotinib and Doxorubicin with the MRC۲ protein were obtained as -۶.۱, -۵.۷, -۴.۵, -۶.۵ and -۷.۳(Kcal mol-۱). Finally, these results indicate that some of the selected drugs may have better molecular interactions and orientation when binding to the macromolecular target (MRC۲). Among these drugs, Crizotinib and Doxorubicin established relatively stronger binding with the MRC۲ protein, indicating their higher potential to influence the binding pathways to MRC۲.

کلیدواژه ها:

Molecular Docking ، MRC۲ ، Cancer ، Crizotinib ، Doxorubicin