Electrochemically induced assembling of isatins, kojic acid, and malonic acid derivatives into substituted spiro[indole-3,4′-pyran]-2(1H)-one scaffold and predicting potential protein targets

Electrochemically induced multicomponent assembling of isatins, kojic acid, and malonic acid derivatives in n-propanol in the presence of sodium iodide as an electrolyte in an undivided cell results in the formation of unsymmetrical spiro(indole-3,4 '-pyrano[3,2-b]pyranes) in 86-98% yields. The optimized reaction conditions and a mechanistic rationale for this catalytic electrochemical transformation are presented. This new electrocatalytic multicomponent process is a facile and efficient environmentally benign way to the functionalized unsymmetrical spiro(indole-3,4 '-pyrano[3,2-b]pyranes), containing inserted kojic acid fragment, which are perspective compounds for different biomedical applications, among them anticonvulsant, anti-cancer, anti-AIDS agents, and anti-inflammatory remedies. All synthesized compounds were investigated using a molecular docking procedure. The results of prediction were incorporated in one pool of potential targets. The automated method was proposed and performed for the docking procedure. It is distinct from screening by higher accuracy, and it is much more scalable than the classic docking procedure. It was found that the synthesized compounds are potential ligands for 4OHK (glucokinase regulatory protein) and 3V2B (human poly[adp-ribose] polymerase 15) proteins.