Synthesis, Characterization, In-vitro and In-silico Studies of 5,5-dimethyl-3-(phenylamino)-cyclohex-2-enone

Abstract

The present study reveals that the greener synthesis, in-silico, and in-vitro studies of 5,5-dimethyl-3-(phenylamino)-cyclohex-2-enone (DMPC) derivatives. The solvent-free method is one of the most adorable methods for current environmental situations. It is one of the safe and ecological methods to synthesize cyclohex-2-enone compounds in the presence of sodium bisulfate used as a catalyst. It is highly economical. The synthesized cyclohexenone compounds are structure elucidated with the help of IR, 1H and 13C NMR values. All the DMPC (1-5) compounds have a good number of H-bond interactions with notable interaction scores. DMPC-1 has one H-bond interaction with an interaction score -6.7 kJ/mol. DMPC-4 has four H-bond interactions and two hydrophobic interactions with an interaction score -7.5 kJ/mol. DMPC-5 also has -7.5 kJ/mol as an interaction score with three H-bond interactions and one hydrophobic interaction. Only the compound DMPC-4 has a good binding score with 1JIJ. The binding score value is -8.4kJ/mol; this is the only value nearer to the standard drug binding score than other compounds. All the compounds have good interaction with 1UAG bacterial protein than interact with 1JIJ bacterial protein. This interaction study revealed that the DMPC (1-5) compounds follow the cell wall synthesis mechanism when treated with bacterial strains. The catalyst sodium bisulfate is a re-useable one for the synthesis process.