Synthesis, Characterization, Spectroscopic, DFT and Molecular Docking Studies of 3-(3,4-Dihydroxyphenyl)-1-Phenyl-3-(Phenylamino)Propan-1-One

The present work elucidates the synthesis, characterization of 3-(3,4-dihydroxyphenyl)-1-phenyl-3-(phenylamino)propan-1-onethrough Mannich type reaction using 1-hexyltriazolium methanesulfonate ionic liquid as catalyst. The synthesized molecule was functionally and structurally elucidated utilizing analytical techniques such as FT-IR, NMR, Mass and HPLC analysis were also carried out to establish the purity of target molecule. The computational studies,viaoptimization of molecular geometry, simulated vibrational frequency, NMR chemical shifts, UV-Vis absorbance, different partial atomic charges, surface analyses, FMO analyses, Fukui functions, reactivity descriptors, thermochemistry, NLO property, NBO analyses were also carried out using B3LYP/6-31G(d,p) basic set. The comparisons of all the experimental and their simulated spectral data for the target compound was made and which show good agreements with one another. All the computational attempts of the target molecule were made with the deep insights toward their future scope comprising with chemical reactivity, biological property, optical device applications, and so on. In addition, the molecular docking studies were also been carried out with three selected protein and the results reveals that the target compound is potential to interact with influenza neuraminidase and chikungunya nsP2 protease enzymes.

Automated summary

This study focuses on the synthesis and characterization of a compound through Mannich type reaction, and the molecular properties were investigated using various analytical techniques. Computational studies were conducted to gain insights into the molecular structure and properties, and molecular docking studies revealed potential interactions between the compound and influenza and chikungunya protease enzymes.