Synthesis, spectral analysis, DFT studies and Biological application of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one

Abstract

We have successfully synthesized our desired compound of (E)-3-benzylidene-9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one by reacting with 9-methyl-1,2,3,9-tetrahydro-4H-carbazol-4-one and benzaldehyde. Further structure was characterized and confirmed by 1H NMR, 13C NMR, and Mass spectral analysis. Then we have explored the electronic structure of this one by DFT studies through MESP, and FMO analysis. Molecular docking studies were performed with 2 proteins with our compound and found to be good binding energies.

Keywords

• Chalcones
• DFT
• Docking
• ADME
• MESP