Synthesis, Characterization of New Niacinamide Compounds and Investigation of Anticancer and Antibacterial Activity by Computationally and Experimentally

Abstract

4 niacinamide compounds were synthesized and characterized. These compounds were optimized at B3LYP-D3/6-311++G(d,p) level in water. The electronic properties of them were investigated contour plot of frontier molecular orbitals, molecular electrostatic potential map, Fukui plot. Cell viability test were done against colon, breast and gastric adenocarcinoma. Of the compounds studied, only NIA1 and NIA2 were found to be effective against stomach cancer. Molecular docking calculations against epidermal growth factor receptor and thymidine kinase were also performed in in silico analysis. MM-GBSA analyses were performed and binding energies between ligand and receptor were calculated. Finally, ADME and pharmacophore analyses of the newly synthesized molecules were performed. Considering all the results, it was observed that both experimental and computational results of NIA1 and NIA2 were in agreement with each other, with NIA1 showing better results than the other.