Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated Re(I) tricarbonyl complexes

•This study reports on two new crystal structures fac-[Re(Acac)(CO)3(1,2-DiCH3Im)] (Re-1) and fac-[Re(Acac)(CO)3(2-CH3Im)] (Re-2).•These complexes were studied computationally, using three different theories and the molecular docking of these complexes resulted in binding scores of −6.8 kcal/mol (Re-1) and −6.9 kcal/mol (Re-2) respectively against the 2w6w receptor.