Designing an Inhibitor Molecule to Combat Cancer through the Inhibition of Mutant PI3K (P110 α) Subunit Protein

The PI3K pathway plays a crucial role in the development of various types of cancers. Specifically, the P110 α component is frequently modified in the formation of human cancer, leading to disruptions in cell growth regulation and the emergence of malignancies. This research paper delves into the increasing utilization of computational tools to forecast potential molecules capable of inhibiting cancer. To validate stable structures of PI3K (P110α) component protein models, the study employed Ramachandran map analysis, which revealed active regions in close proximity to the mutation site. Through the employment of PyRX software, molecular docking studies were conducted, resulting in the identification of four inhibitor derivatives that exhibited significant effectiveness with the lowest docking energies in preventing the mutated PI3K (P110 α) component protein structures. Furthermore, these inhibitors adhered to Lipinski's rule of five, further enhancing their potential.