Molecular iodine catalyzed C(sp2)-H sulfenylation of biologically active enaminone compounds under mechanochemical conditions and studies on their biocidal activity including molecular docking and DFT.

Here we demonstrated a solvent free, mechanochemical I2 catalyzed C(sp2)-H sulfenylation of enaminones under grinding condition. Only catalytic amount of I2 is required on silica surface without any external heating. The reaction time has reduced to a great extent in comparison to their solution based counterpart. The frictional energy created by ball-mill on mesoporous silica materials has attracted much attention towards this mechanochemical approach for molecular heterogeneous catalysis. Their large surface area and well defined porous architecture certainly increase the catalytic ability of iodine in this developed protocol. Anti-microbial activities of our synthesized compounds were investigated against two gram positive (Staphylococcus aureus and Bacillus cereus) and two gram negative (Escherichia coli and Klebsiella pneumonia) bacteria. To understand the potency of these compounds (3a-3m) as antimalarial agents, molecular docking studies were also performed. Density functional theory was also used to investigate the chemical reactivity and kinetic stability of the compound 3a-3m.