Formation of boron-based Metal Complex via Sonochemistry approach and Its Insilco study

Abstract

A series of novel BODIPY–boron complexes were efficiently synthesized via a sonochemistry-assisted multicomponent reaction of indole and substituted aromatic aldehydes under green conditions. The ultrasonic irradiation protocol enabled rapid complex formation in short reaction times, minimizing solvent usage and energy input, while aligning with the principles of sustainable chemistry. This sono-assisted strategy offers an environmentally benign and time-efficient alternative to conventional synthetic methods for BODIPY-type boron complexes.

The structures of the synthesized complexes were unequivocally confirmed using a comprehensive set of spectroscopic techniques, including FTIR, 1H NMR, 13C NMR, 11B NMR, 19F NMR, and mass spectrometry, which collectively established the successful coordination of boron and the integrity of the BODIPY core structure. Furthermore, the drug-likeness and pharmacokinetic profiles of the newly synthesized derivatives were evaluated through in silico studies using Swiss ADME, including the prediction of physicochemical properties, pre-ADME parameters, and BOILED-Egg analysis for gastrointestinal absorption and blood–brain barrier penetration. The computational results indicated that the selected BODIPY–boron complexes possess favorable oral bioavailability and acceptable ADME profiles, highlighting their potential as promising candidates for further exploration in medicinal and imaging applications.