In silico efforts to screen potential natural compounds against Schizophrenia by targeting TSPO

Schizophrenia (SZ) is a chronic and complex mental disorder. About 1% of the population of the world is affected by SZ as a serious neuropsychiatric disorder. Early adulthood persons facing brain hormonal changes, viral infection, defects in genetic encoding as well as stressful environmental factors are more susceptible to developing symptoms of SZ. Translocator protein (TSPO) is located in the outer mitochondrial membrane and plays an important role in several cellular processes including transport of cholesterol and synthesis of steroid hormones, mitochondrial respiration and ATP production, cell proliferation and apoptosis, and immunomodulation. TSPO expression is increased in chronic psychiatric patients and has been implicated as a modulator of inflammation and apoptosis. making it a potential target for drug development. In current efforts, a computational approach of 3D structure prediction, molecular docking, and Absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis was applied to screen potential compounds against SZ by targeting the TSPO translocator protein. Various Structures of the target protein were predicted, and a reliable structure was picked for further analysis of molecular docking. Molecular docking was performed against the natural compound library and the top-ranked compounds were picked for further analysis. Current experiments revealed that all the compounds were binding at similar binding pockets, and the top-ranked compounds were reported in the studies and were further evaluated based on ADMET analysis. After performing ADMET analysis and evaluating the compounds based on their interactional analysis and safety profiling it was observed that the compound 029-886-365 can be used against SZ by targeting TSPO.