Comparative Investigation on the Crystal Structures, Hirshfeld Surface Analysis, Antitubercular Assays, and Molecular Docking of Regioisomeric 1,2,3-Triazoles

Anand, A and Sindogi, K and Dixit, SR and Shetty, RP and Pujar, GV and Kulkarni, MV and Guru Row, TN (2022) Comparative Investigation on the Crystal Structures, Hirshfeld Surface Analysis, Antitubercular Assays, and Molecular Docking of Regioisomeric 1,2,3-Triazoles. In: ChemistrySelect, 7 (15).

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Abstract

1,2,3-triazole system is readily obtained by the click reaction in a facile and regioselective way. Regioselectivity is introduced under Copper(CuAAC), and Ruthenium(RuAAC) catalysed azide-alkyne cycloaddition reaction furnishing 1,4 and 1,5-disubstituted triazoles, respectively. These two regioisomeric systems offer discrete physicochemical and medicinal properties based on crucial binding interactions and biocompatibility with the biological targets. In this regard, a comparative investigation on the coumarin-linked regioisomeric 1,2,3-triazoles via its crystal structure, Hirshfeld surface analysis, and antitubercular assays and molecular docking are reported. It sheds light on the variation of in vitro antitubercular efficacy against Mycobacterium tuberculosis H37Rv followed by molecular docking studies that justify the prominent interactions at the binding site. Further, solid-state and Hirshfeld surface analysis provided significant crystallographic insights on the critical intermolecular interactions that dictate the crystal packing in these systems. Thus structure-property correlation for these regioisomeric systems can open new avenues in drug design and discovery. © 2022 Wiley-VCH GmbH.

Item Type:	Journal Article
Publication:	ChemistrySelect
Publisher:	John Wiley and Sons Inc
Additional Information:	The copyright for this article belongs to John Wiley and Sons Inc
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	19 May 2022 08:54
Last Modified:	19 May 2022 08:54
URI:	https://eprints.iisc.ac.in/id/eprint/72035

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