Molecular Docking, ADME Studies, Synthesis, and Anti-oxidant Activity of Novel Quinazoline-4(3H)-one Derivatives

Abstract

Background Free radicals are linked to numerous human diseases. Free radicals can be neutralised by antioxidants thereby reducing their negative effects. We sought to learn more about the antioxidant and free radical scavenging abilities of quinazoline derivatives in this study.Aim of the study Drug discovery and development is a time-consuming interdisciplinary and expensive process. Advances in computational procedures have empowered in silico routines and specifically structure-based drug design technique to accelerate new target choice for the improvement of lead compounds. Hence the present work aimed to identify the potent quinazolinone compounds for synthesis.Methodology The synthesis was carried out from the reaction of anthranilic acid and primary aromatic amines with Vilsmeier reagent DMFPOCl3 . Five derivatives which obeyed rule of five having desired physio-chemical properties were synthesized PDB code 6DE4. The reaction occurred in few minutes under microwave irradiation providing good yields. The synthesized compounds were isolated recrystallised by using suitable solvents purified by Thin Layer Chromatography TLC and characterized by Fourier-transform infrared spectroscopy FT-IR Proton-Nuclear Magnetic Resonance 1 H NMR and mass spectroscopy.Results All the synthesized compounds 3a 4a 8b 9b 10b were evaluated for their anti-oxidant activities by 22-diphenyl-1-picrylhydrazyl DPPH Hydrogen peroxide H2 O2 assays. All of them showed significant anti-antioxidant activity with 8b exhibiting the maximum activity compared to others.Conclusion On comparison with standard ascorbic acid quinazolinone derivatives were found to possess effective in vitro antioxidant activity. These quinazoline analogues could be considered as useful templates for further development to obtain more potent antioxidant activity.nbsp