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Title: One-pot three-component azide-alkyne cycloaddition: Synthesis of new pyrazole, 1,2,3-triazole, and oxadiazole tethered and their anti-inflammatory, quantitative structure-activity relationship, and docking studies
Authors: Kadambar A.K.
Kalluraya B.
Singh S.
Agarwal V.
Revanasiddappa B.C.
Published in: Journal of Heterocyclic Chemistry
Abstract: A simple and efficient one-pot three-component azide-alkyne cycloaddition of 5-chloro-1-phenyl-pyrazole-4-carbaldehyde with 2-(prop-2-yn-1-ylthio)-5-(substituted phenoxy)methyl-1,3,4-oxadiazole and sodium azide is reported. The newly synthesized compounds were characterized by spectral and analytical data. They were screened for in vitro anti-inflammatory activity by bovine serum albumin denaturation assay. All the tested compounds showed moderate anti-inflammatory activity, whereas three compounds (4d, 4i, and 4k) showed excellent activity comparable with that of the standard drug diclofenac sodium. The quantitative structure-activity relationship (QSAR) study was carried out for anti-inflammatory activities of the synthesized compounds and developed a QSAR model. Inspired by their in vitro anti-inflammatory activities, they were docked to the active site of COX-2 to know the anti-inflammatory potency in silico.
Citation: Journal of Heterocyclic Chemistry(2020), (): -
Issue Date: 2020
Publisher: HeteroCorporation
ISSN: 0022152X
Author Scopus IDs: 57218996527
Author Affiliations: Kadambar, A.K., Department of Studies in Chemistry, Mangalore University, Mangalore, India
Kalluraya, B., Department of Studies in Chemistry, Mangalore University, Mangalore, India
Singh, S., QSAR & Cheminformatics Laboratory, Department of Chemistry,
Funding Details: DST Inspire Fellowship to one of the author namely Mr.Anish Kumar K; DST†INSPIRE Programme Funding information.Department of Science and Technology, Ministry of Science and Technology, India, डीठसटी.The authors are thankful to SAIF†Panjab University, NRC, IISc, Bangalore, DST†PURSE Laboratory, and USIC, Mangalore University for spectral and analytical data. A.K.K. thanks the DST†INSPIRE Programme, New Delhi, for providing the financial support
Corresponding Author: Kalluraya, B.; Department of Studies in Chemistry, India; email:
Appears in Collections:Journal Publications [CH]

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