Computational studies of palladium complexes with potential anticancer activity involving cathepsins B and L.

Cancer is a leading cause of death worldwide. In this context, the cathepsins B and L play an important role in tumor cells invasion process and their inhibition may be used to treat cancer. Therefore, the aim of this research was to design and perform in silico and studies with Pd-complexes for the cathepsins B and L. Compounds were built with BIOVIA-DSV, considering pH = 7.4, and optimized with PM7 semi-empirical method (MOPAC2016). Docking was performed with all CSD-GOLD scoring functions and validated through redocking. The best scoring function for cathepsin L was GoldScore, predicting interactions with C25, M161, D162 and H163, while the best scoring function for Cathepsin B was ChemPLP, predicting interactions with
C29, H110, H111, C119, T120, V175 and H199. Designed Pd complexes may act as a dual inhibitor for B and L cathepsins.