Molecular Dynamics‐Assisted Interaction Between <scp>HABT</scp> and <scp>PI3K</scp> Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications

Local nonequilibrium approach has been used for many purposes when dealing with biological systems. Not only for unraveling important features of cancer development, a disease that affects the lives of many people worldwide, but also to understand drug-target interactions in a more real scenario, which can help to combat this disease. Therefore, aiming to contribute to new strategies against cancer, the present work used this approach to investigate the spectroscopy of 2-(2'-hydroxy-4'-aminophenyl)benzothiazole (HABT) when interacting with the PI3K enzyme, a widely associated target for the mentioned illness. The study consisted of evaluating the Excited State Intramolecular Proton Transfer (ESIPT) performance of HABT, in spectroscopic terms, when interacting with the PI3K enzyme in a local nonequilibrium regime. This scenario could be considered by investigating the metastable states of HABT in this system. From this, it was possible to observe that the ESIPT performance of HABT considerably differs when comparing the solution and protein environments, where 63% have appropriate geometry in the protein environment, against 97% in the aqueous environment. Thus, from an entirely theoretical methodology, the present work provides insights when modeling biological systems and contributes significantly to a better comprehension of promising probes for cancer diagnosis.