Computational Screening for Small Molecule Inhibitors of Talin/β3 Integrin Tail Interactions

Integrin and talin signaling is linked to pathological conditions including chronic inflammation and cardiovascular disease. As such, it may be beneficial to find drugs that block talin/integrin interactions. Here we identify candidate drugs that may bind to talin and potentially prevent interactions with integrin tails. This project aimed to identify candidate drugs that might prevent interactions between talin and integrin tails. Several compounds were identified as potential inhibitors based on their binding energies and clusters. Although these compounds have mild binding energies, they serve as initial starting points for my continued screening of the ZINC database. The integrin tail aa’s E726, F727, K729, F730, E733, R734, A737, and W739 are in the B3/Talin interface. This project was completed with contributions from Darren Woodside from the Texas Heart Institute.