Investigating the Potential of Natural Agents for Colorectal Cancer Treatment with Molecular Modeling

Authors : Eda Arabacı, Nil Sazlı, Deniz Karataş

Pages : 787-806

Doi:10.31466/kfbd.1624597

View : 65 | Download : 34

Publication Date : 2025-06-15

Article Type : Research Paper

Abstract :Colorectal cancer occurs with the uncontrolled growth of cells in the inner part of the large intestine. The most important factor playing a role in the development of colorectal cancer is mutations in the adenomatous polyposis coli (APC) gene. Irinotecan and folinic acid, which are chemical drugs used in the chemotherapy treatment of colorectal cancer, have many side effects on the human body. For this reason, solutions are being sought with natural agents as alternatives to chemical drugs, using in silico environments where less costly and faster drug design can be done day by day. In addition to the drugs mentioned, this study modeled the interaction of withaferin A, epigallocatechin gallate (EGCG), and ganoderiol A with APC using molecular docking and dynamic simulations. In docking studies, the interaction energy results of withaferin A, (EGCG), and ganoderiol A are -8.5, -7.8, and -7.9 kcal/mol, respectively. In MD simulations, the average RMSD values of these three agents are 0.5 nm for withaferin A and ganoderiol A and 1.5 nm for the more branched, bulky EGCG. The modeling results reveal the therapeutic drug potential of natural agents on the APC gene associated with colorectal cancer and provide a basis for other studies.
Keywords : APC geni, Kolorektal kanser, Moleküler modelleme, Doğal ajan

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