Exploring the anticancer potential of some azaflavanones derivatives through molecular docking studies

Abstract Azaflavanones are natural or synthetic compounds that have shown promising biological activities, including anticancer properties. Pim-1 is a serine/threonine kinase that plays a critical role in various cellular processes, and its overexpression has been associated with several types of cancer, making it an attractive target for anticancer drug development. This study aims to investigate the molecular docking properties of 10 azaflavanone derivative enantiomers against Pim-1 enzymes as a potential anticancer strategy. The docking simulations were carried out with the MOE software’s default settings, with the binding site set to Pim-1’s active site. Binding affinity analysis was performed based on RMSD values, binding energy, and intermolecular interactions such as hydrophobic interaction, π-interaction, and van der Waals for the enantiomers of all compounds. Among the 10 chemical compounds, there are three compounds: 2-(2,5-Dimethylphenyl)-2,3-dihydroquinoline-4(1H)-one, 2-(4-methoxyphenyl)-2,3-dihydroquinoline-4(1H)-one and 2-mesetyl-2,3-dihydroquinoline-4(1H) -one gave good results, with binding energies ranging from −5.7258 to −6.3164 kcal/mol, with RMSD values ranging from 1.0735 to 1.0735 Å. The molecular docking studies demonstrate that azaflavanones derivatives have the potential to serve as promising anticancer inhibitors targeting Pim-1 enzymes.