Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.

Histone deacetylases (HDACs) and Rho-associated coiled-coil containing protein kinases (ROCKs) are critical regulators of tumor development, progression and immunomodulation, particularly in aggressive cancers such as pancreatic ductal adenocarcinoma (PDAC) and triple negative breast cancer (TNBC). Previous in silico and in vitro studies have demonstrated the ...