Computational Identification of Potential Inhibitors Targeting uPA and uPAR

The plasminogen activator (PA) system has been implicated in a variety of physiological and pathological circumstances, including tissue regeneration, angiogenesis, cancer growth, and metastasis. Moreover, in the PA system, uPA and uPAR play a significant role, which makes it an ideal target for investigation. This study employed advanced computational approaches, followed by protein and ligand preparation and the docking of potential inhibitors towards these targets, which can lead to therapeutic developments. The docking analysis revealed that the set of ligand library-selected inhibitors is comparable to the approved drug amiloride and has higher docking scores. Finally, a chimeric molecule was generated, inhibiting the binding of uPA and uPAR and the catalytic activity of uPA. This identified inhibitor can be used for therapeutics to restrict the target mechanism. Overall, this study identified promising insights toward both targets. However, biological confirmation is essential to confirm the effectiveness of selected inhibitors