Rational Design to Construct Pyridinonethiol and Its Annulated Frameworks of Expected Significant Antitumor Activity and Geometrical Optimizations

Abstract

We exploited the utilization of 2‐methyl‐2‐phenyl‐1,3‐oxathiolan‐5‐one (1) that acts as activated thioglycolic acid as mercaptoacetyl transfer agent to build new pyridinonethiol derivatives via multicomponent domino reactions of 1 with different acyclic or cyclic α,β‐unsaturated carbonyl compounds and aniline using CeCl3∙7H2O/KI as Lewis acid catalyst. Furthermore, the new synthesized compounds were biologically evaluated for antitumor efficiency. The geometries and normal modes of vibrations obtained from calculations are in good agreement with the experimentally observed data.

Convenient Synthesis of Binary and Fused Pyrazole Ring Systems: Accredited by Molecular Modeling and Biological Evaluation

“…Gaussian 09 program package was used to evaluate the cluster calculation [20] via using (B3LYP) exchange functional in the presence of density functional theory (DFT) level with a combination of 6‐311G(d to p) as basis set were used to perform density functional theory (DFT) of synthesized compounds. In addition, the quantum chemical calculations (the energies of the HOMO and LUMO) have been revealed that frontiers orbitals (E HOMO ‐E LUMO ) energy gap is an important stability index, and impacts the biological activities of the molecules [21,22] . As a large energy gap indicates high stability for the molecule in chemical reactions and gives an indication of the weakness of its biological activity, these molecules called hard molecules.…”

“…In addition, the quantum chemical calculations (the energies of the HOMO and LUMO) have been revealed that frontiers orbitals (E HOMO -E LUMO ) energy gap is an important stability index, and impacts the biological activities of the molecules. [21,22] As a large energy gap indicates high stability for the molecule in chemical reactions and gives an indication of the weakness of its biological activity, these molecules called hard molecules. On contrast, compounds with little gap are more polarized and called soft molecules.…”

Synthesis and Biological Evaluation of New Multifunctional Oxazolone Scaffolds Incorporating Phenyl Benzoate Moiety

“…The antioxidant screening of the investigated compounds was determined in vitro using the technique prescribed in literature . The inhibition for each derivative was calculated using the following mathematical equation.…”