Therefore, we designed a new series of compounds that contain two pharmacophore moieties (hydroxamic and aromatic) to target HDAC1, HDAC6 and HDAC8 to be assayed as antiproliferative compounds on cancer cell lines (HepG2, MCF-7, SH-SY5Y, MIA PaCa-2, HCC1954, RCC4-VA, RCC4-VHL), exploring the binding pose using molecular docking and molecular dynamics (MD) simulations on HDAC1, HDAC6 and HDAC8 and further validation with in vitro assays. The gene discussed is SLC49A4; the disease is cancer.