Synthesis and Molecular Docking Studies of 2-arylideneindan- 1,3-diones Derivatives as an Inhibitor of 17β-hydroxysteroid Dehydrogenase Type 1

Due to the drawbacks of applying catalysts in the synthesis of α, β-unsaturated structure units andthe importance of these materials, electrochemistry has been introduced as an efficient alternative.therefore, herein a high-yield synthesis of 2-arylideneindan-1,3-diones is proposed. the procedureis carried out in propanol, using electrons as a green catalyst for generating propanol anion as abase, to obtain indandione anion which readily underwent knovenagel condensation with aromaticaldehydes. the affecting parameters such as current, reagent ratio and anode type were studied and their optimized amounts were observed to be 40 ma/cm^2, benzaldehyde / indandion (3/1) andmagnesium anode in an undivided cell at room temperature. the proposed method produces 2-arylideneindan-1,3-diones directly from initial compounds in a safe and mild condition. allsynthesized compounds were screened by molecular docking studies using the crystal structure of17β-hydroxysteroid dehydrogenase type 1. among products compound 4a depicted minimumbinding energy and good affinity toward the active pocket of 17β-hydroxysteroid dehydrogenasetype 1 compared to equilin as a 17β-hydroxysteroid dehydrogenase inhibitor.