Affiliation:
1. Department of Chemistry University of Malakand P.O. Box 18800 Dir (L) Khyber Pakhtunkhwa Pakistan
2. Department of Chemistry Abdul Wali Khan University Mardan 23200 Khyber Pakhtunkhwa Pakistan
3. Department of Chemistry Faculty of Science Al-Baha University Al-Baha Kingdom of Saudi Arabia
4. Department of Chemistry Faculty of Science Al-Azhar University Cairo Egypt
Abstract
AbstractIn the current research work novel bis‐Schiff base products of benzyl phenyl ketone nucleus were synthesized via two step reactions in excellent yields. Using FTIR, EI‐MS and 1H‐NMR spectroscopic procedures, the structures of synthesized derivatives were confirmed and finally evaluated them for DPPH free radical scavenging activity. In the synthetic series, compounds 2 c (IC50=26.11±0.12 μM), 2 b (IC50=30.33±0.22 μM), 2 d (IC50=38.19±0.65 μM), and 2 a (IC50=40.12±0.42 μM) exhibited excellent activity better than standard drug ascorbic acid (IC50=44.01±1.41 μM) while the rest of derivatives revealed good to moderate activity. Frontier molecular orbitals, like HOMO and LUMO, which show charge transfer from molecule to biological transfer, and MEP maps, which show the chemically reactive zone suited for drug action, are calculated using DFT study. Non bonding orbitals (NBO), the electron localization function (ELF) and atoms in molecule (AIM) charges is also calculated. Strong hydrogen bonding interactions with crucial amino acid residues of the peroxidase structure are revealed by the molecular docking analysis of the drug with DPPH for efficient inhibition.
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3 articles.
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