An In-silico Analysis of the Targeting of Cyclooxygenase-2, Lipoxygenases, and Glutathione S-transferase, Major Components of the Flesh of the Snail Helix aspersa Müller, Using a Molecular Docking: Research Focused on Colorectal Cancer
Biointerface Research in Applied Chemistry · 2025
A cumulative accumulation of genetic and epigenetic abnormalities affecting the epithelial cells of the colon and/or the rectum causes colorectal cancer (CCR), a major cancer on a global scale. This study uses an in silico molecular docking approach to investigate the potential therapeutic benefits of bioactive extracts from the flesh of Helix aspersa Müller in the treatment of CCR. The toxicological analysis revealed that the chosen compounds had an acceptable safety profile with no adverse effects on hepatotoxicity, cardiotoxicity, or nephrotoxicity. The ADMET and biodisponibility investigations verified that all ligands met Lipinski's criteria, indicating their potential as drug candidates. Pharmacokinetic properties have shown that some compounds, such as octanoic acid and hexadecanoic acid, have high gastrointestinal absorption and the ability to pass through the blood-brain barrier, which may be advantageous for some applications. Evaluation of the liaison energies and inhibition constants between the ligands and the target proteins has been made possible by molecular docking. The findings demonstrated that for all target proteins, the most negative interaction energies and the lowest inhibition constants were provided by (3)-Cholest-5-en-3-ol and Cholest-4-en-3-one, indicating a strong affinity and a high potential inhibitor. Through hydrogen, alkyl, and pi-sigma bonds, these two compounds have also shown persistent interactions with key residues of the protein's active regions. Octanoic acid, on the other hand, has demonstrated the least affinity and the least amount of inhibitory power.