Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide

Conformational search, structural analysis, vibrational properties, reactivity study and affinity towards DNA of the novel insecticide flonicamid

“…Therefore, this basic structure has been the subject of many experimental and theoretical studies. [5][6][7][8][9] Besides, it is well known that introducing fluorine into a molecule, it will: i) improve the lipophilicity (in reference to hydrogen parent compound), ii) increase its stability as the C−F bond is much stronger than C−H, iii) modify some physical properties and chemical reactivity due to changes in electronic properties and iv) produce a bioisosteric replacement as the substitution of hydrogen by fluorine closely resemble hydrogen's steric requirement for binding to an active site. [10] Moreover, investigation into the biological activity of a number of 5-substituted pyridalyl derivatives revealed that the trifluoromethyl group is essential for providing the best insecticide action.…”

DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and Regorafenib

“…[ 9 ] Three isomers, nicotinamide, isoicotinamide and picolinamide are frequently used to study interactions between metal ions and amide groups, as well to create coordination polymers. [ 10,11 ] Duan et al discovered an ureido derivative as a new cancer imaging material. [ 12 ] SERS and docking of an ureido derivative is reported.…”