Molecular docking study of cytochalasin H and Fascin interactions as prospective targets for gastric cancer

Background: Gastric cancer is the fifth most common neoplasm and the fourth leading cause of mortality worldwide. Incidence rates vary widely and depend on risk factors, epidemiological factors, and carcinogenesis patterns. Understanding the molecular mechanisms underlying cancer progression and metastasis is crucial for developing effective therapeutic strategies. Previous studies have reported that fascin overexpression, an actin-binding protein, promotes cell motility and invasion in cancers by bundling actin filaments. Therefore, inhibiting this protein can be a major step in treatment. Methods: In this prospective study, the protein structure of fascin was obtained from the Protein Data Bank (PDB). Using the HyperChem ۷.۰ software, the chemical structure of cytochalasin H as a small molecule inhibitor was designed. Rigid docking studies between cytochalasin H and fascin protein were performed using the AutoDock Vina ۱.۱.۲ software, and the obtained results were analyzed using LigPlot+ v.۱.۴.۵, Discovery Studio ۴.۵, and PyMOL v.۱.۹ software. Results: According to the analyses and the obtained results, cytochalasin H and fascin protein have an effective interaction with an optimal energy level. Conclusion: These findings suggest that cytochalasin H may be developed into a potential chemotherapeutic drug for the treatment of gastric cancer by inhibiting fascin. Nevertheless, further in vitro and in vivo experiments are necessary to elucidate the exact mechanism.

کلیدواژه ها:

Cytochalasin H ، Drug design ، Fascin protein ، Molecular docking simulation ، Stomach neoplasms