プロテオミクスとバイオインフォマティクスのジャーナル
オープンアクセス

概要

COMPUTATIONAL INVESTIGATION OF ANTICANCER DRUGS AGAINST POTENTIAL MOLECULARTARGETS IN COLON CANCER

Haleema Khalid

Cancer is a class of disease, culpable for abnormal growth of cells. Colon cancer is a chronic intestinal cancer that accounts for 10% of cancer-related fatalities in all around the world. Recently it is established that MSH6 protein target contribute to elevated glioma and colon cancer sensitivity. The toxicological impact of various therapies remains a subtle question whether to recommend a drug/compound for invitro and clinical assessment or not. Majority of anticancer therapies approved by higher governing authorities elicit strong adverse and toxic responses upon administration, hence hinder their exploitation in these types of cancer types. Therefore, an elaborate toxicological approach was adopted to screen anticancer equipped with immunomodulatory properties drugs library to procure low toxic drug candidates which were further docked against MSH6 receptor using PatchDock. Thirty compounds having anticancer nature and immune stimulating activities were selected, only nine anticancer compounds qualified based on minimal toxic response and further utilized as a potential ligand for docking studies. Upon interaction, the results were classified based on Hydrogen bonding, and minimal binding free energy. Capacitabine and luvocrine had an effective anticancer activity as Capacitabine two hydrogen bonds with MSH6 residues (GLN-132 and PHE-133) with the binding free energy of -27.26 kJ/mol and Luvocrine formed three hydrogen bonds with (CYS-88, LYS-145 and LEU-448) amino acid residues having -44.06 kJ/mol. Based on their interaction, these drugs could be proposed as a strong anticancer compound for invivo potency for future examination. The significance of the present study is clearly reflected by the identification of best inhibitor against colorectal cancer respectively.