Synthesis, spectral analysis, in vitro and in silico biological studies of vanillin acetamide α,β-unsaturated ketones

The biologically potent vanillin acetamide is synthesized by inexpensive synthetic methodology. Using instrumental methods like nuclear magnetic resonance (¹H & ¹³C NMR), ESI-Mass, FT-IR and UV-visible spectroscopies, the four distinct Vanillin Acetamide Chalcone hybrids (VACHs) namely Methoxy Vanillin Acetamide Chalcone (MVAC), Fluoro Vanillin Acetamide Chalcone (FVAC), Dichloro Vanillin Acetamide Chalcone (DVAC) and Bromo Vanillin Acetamide Chalcone (BVAC) were extensively characterized. The anti-inflammatory and antidiabetic effects of all synthesized compounds were investigated in vitro. The promising in vitro findings warranted further investigation via in silico studies the specific enzymes/proteins (Protein anti-denaturation, COX-1) used in the molecular docking studies. Chemical reactivity, interactions with enzymes and the Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) study were all thoroughly explained and the density functional theory (DFT) were performed to support the biological studies. Protox-II toxicity predictions were also made to verify the pharmacological characteristics of VACHs. The research main goal is to use a combination of in vitro and in silico analysis to find therapeutic actions against diabetes and inflammation.