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Comb Chem High Throughput Screen. 2019;22(4):245-255. doi: 10.2174/1386207322666190410150216.

Contribution of Resveratrol in the Development of Novel Urease Inhibitors: Synthesis, Biological Evaluation and Molecular Docking Studies.

Author information

1
International Institute of Pharmaceutical Sciences, Sonepat, Haryana, India.
2
Department of Pharmaceutical Sciences, Maharshi Dayanand University, Rohtak, Haryana, India.

Abstract

AIMS AND OBJECTIVE:

A new library of resveratrol derivatives was designed and synthesized in excellent yield via two-step reaction utilizing Vilsmeier reaction as the first step and subsequent addition of substituted aromatic amine in the second step.

METHODS:

Synthesized compounds were investigated for their antioxidant as well as for in vitro inhibition activity against jack bean urease enzyme. Compounds R3b and R4 with IC50 value 18.85±0.15 and 21.60±0.19µM against urease enzyme and 6.01±0.07 and 7.52±0.14µM in vitro- DPPH free radical scavenging activity have emerged as most active molecules from the selected library. Molecular simulation studies were also carried out for determining the interaction detail of newly synthesized compounds within a protein pocket.

RESULTS AND CONCLUSION:

Newly synthesized compounds were found to possess better docking score (-5.941 to -6.894) and binding energy (-46.854 to -56.455) as compared to the parent resveratrol (-5.45 and -20.155) which revealed that the newly synthesized compounds bind in a better way as compared to the parent molecule.

KEYWORDS:

Helicobacler pylori; Resveratrol; molecular docking; natural phenolic compounds; urease inhibition; vilsmeier reaction.

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