Evaluation of Colorectal Cancer Inhibition Ability of Rosmarinus officinalis L. via Molecular Docking and Pharmacophore Analysis

Thanh-Diem Nguyen, Ly Le, Tu-Binh Vo, Kim-Lan Vo, Hoang-Minh Le and Huyen-Trang Vu

Background and Objective: Colorectal cancer is one of the most common cancers in the world. Mutated proteins of certain genes that control cell apoptosis have been identified as the cause of colorectal cancer. Natural compounds that interact and denature these proteins can be used to inhibit the activities of these proteins and help prevent tumour growth with limited side effects. However, searching for such new compounds through in vitro or in vivo tests is time-consuming and costly. Materials and Methods: In this study, 30 known compounds from the herbal plant Rosmarinus officinalis L. were used to study the inhibitory ability of certain types of colorectal cancer-causing proteins using the drug design simulation method. Due to the computer-based drug design simulation method, target disease-causing proteins can be simulated to interact with a variety of compounds from herbal medicinal plants to detect compounds with high affinity and low energy required for interaction. Following that, these potential compounds can be used for anti-cancer drug research. Results: Five compounds i.e., rosmarinic acid, carnosic acid, (E,E)-5,9,13-pentadecatrien-2-one,6,10,14-trimethyl, α-amorphene and α-bis-abolol had high affinity and strong interaction with target proteins which resulted in a high ability to denature and inactivate those unexpected proteins. The docking pharmacophore features were also analyzed for clarifying the affinity results. Conclusion: These potential compounds were proposed for further research on drugs for treating colorectal cancer. The drug design simulation method helps to shorten the time and cost significantly in the selection of drug compounds for testing on living cells and animals.

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