Molecular docking studies of novel drugbound to main protein (BCL-۲) in colon cancer

Introduction: Colon cancer is the fourth most common cancerin Iran, which originates from glandular polyps. The transformationof a polyp into cancer is a multistep process that takesat least ۱۰ years. After ۵۰ years, it increases to colon cancer,so knowing the symptoms of colon cancer and early detectionhelps to treat this cancer. This study aims to inhibit the cancertumor with the FDA-approved protein one of the anticancerdrugs is CapecitabineMaterials and Methods: This is a descriptive-analytic researchproject. PubChem and protein data bank (PDB) wereused to obtain the tertiary structure of (BCL-۲) as well as thedrug&#۳۹;s compounds from Drug Bank. Molecular dockingwas screened using iGEMDOCK, version ۲.۱, with docking accuracysettings (GA parameters): population size ۳۰۰, generations۷۰, and the number of solutions ۳ the calculated ligandreceptor (protein) interaction energy is represented by dockingscores (DOS). As a result, more negative scores indicate astronger binding tendency.Results: The binding of (BCL-۲/۱g۵m) protein to two selecteddrugs was investigated. One of the colon cancer drugs isCapecitabine. Captained has been compared to the Glycyrrhizinacid substance found in licoriceGlycyrrhizin acid Has the best DOS (-۱۴۳.۱۸) compared to Captained.and Captained has the DOS (۹۱.۴۷). The best-screenedligand of۱g۵m (BCL-۲) protein (InChI Key) was identified asthe most effective. Conclusion: he findings revealed that one ofthe two drugs selected for the study can be a potent inhibitor ofColon cancer. Among them, the protein BCL-۲ (۱g۵m) derivativemay be themore effective for the treatment of the disease.Based on the findings. It is recommended that invitro and invivo studies be carried out to determine the efficacy of this drugagainst colon cancer disease.

کلیدواژه ها:

Glycyrrhizin acid ، Capestabine ، Molecular Docking ، Anti-cancer Drugs ، colon cancer