New Thiazole, Pyridine and Pyrazole Derivatives As Antioxidant Candidates: Synthesis, DFT Calculations and Molecular Docking Study

Overview

Journal Heliyon

Specialty Social Sciences

Date 2020 Jan 21

PMID 31956713

Citations 16

Authors

Yassine Kaddouri

Farid Abrigach

El Bekaye Yousfi

Mohamed El Kodadi

Rachid Touzani

Affiliations

Soon will be listed here.

Abstract

Novel heterocyclic compounds containing pyrazole, thiazole and pyridine moieties were designed and prepared based on the condensation reaction between 1,3-thiazole or aminopyridine derivatives and 1H-pyrazole,3,5-dimethyl-1H-pyrazole or 1,2,4-triazole. Their structures were confirmed with FTIR, H and C NMR analyses. DPPH scavenging assay was used to evaluate their antioxidant potential. The ligand showed the best antioxidant activity with an IC = 4.67 μg/mL, while IC values of the other compounds were found to be ranging from 20.56 to 45.32 μg/mL. DFT and molecular docking studies were performed in order to gain better insights and to understand the relationship between the structures of the studied compounds and their antioxidant activities. The results obtained revealed a good agreement between the experimental and the theoretical findings.

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