In silico study of Inhibition Triose Phosphate Isomerase 1 using flavonoids as apossible drugs

Year 2026, Volume: 10 Issue: 3, 60 - 70

Obaida Adnan Jwameer , Ekhlas Hassan , Faiz Al-abady

Abstract

Triosephosphate isomerase (TPI1) has been suggested as a candidate oncogene, with multiple cancer types showing overexpression of it, such asintrahepatic cholangiocarcinoma (ICC), gastric ,lung, and prostate cancer.Serum biomarker TPI1 has been identified in cancer patients, including BC patients. Because molecular docking approaches may predict the experimental binding mechanism, affinity, and position of a small molecule (ligand) within the binding site of the target receptor (macromolecule), they are crucial in the design and development of innovative drugs. In our current study, molecular docking ,molecular dynamic simulation were applied for thirty nine of flavonoids compounds were selected to be used as inhibitors of TPI1 enzyme in order to obtain the lead compound and use it experimentally to inhibit the enzyme. These substances were selected in order to assess their binding effectiveness and reactivity with the TPI1 enzyme (PDB ID: 2jk2).The simulation results obtained from the molecular docking and molecular dynamics showed that vitexin compound could bind with the TPI1 enzyme better than the others.

Keywords

Triose phosphate isomerase 1 , Molecular docking , flavonoids compounds , vitexin

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