Synthesis, crystal structure and molecular docking studies of novel 2-(4-benzoylpiperazin-1-yl) quinoline-3-carbaldehyde

Desai, Nivedita R. and Aruna Kumar, D. B. and Suchetan, P. A. and Lokanath, N. K. and Naveen, S. and Shivaraja, G. and Sreenivasa, S. (2019) Synthesis, crystal structure and molecular docking studies of novel 2-(4-benzoylpiperazin-1-yl) quinoline-3-carbaldehyde. Chemical Data Collections, 24. ISSN 2405-8300

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Abstract

As a continuation of our research work, we have synthesized novel 2-(4-benzoylpiperazin-1-yl)quinoline-3-carbaldehyde. The structural characterization of the synthesized compound was done by spectroscopic techniques such as FT-IR, 1H NMR, 13C NMR & LCMS spectrometry and finally by X-Ray diffraction studies. In the title molecule the dihedral angle between the benzene and the quinoline ring is 64.22(4)o and the aldehyde group is twisted relative to the quinoline group by 24.96(3)o due to the presence of a bulky piperazinyl group in the ortho position. The crystal structure features CH…π interactions forming one dimensional zig-zag chains. The in silico molecular docking studies was carried out in order to know the binding mode of the synthesized compound with Dehydrosqualene synthase, Tubulin and COX-1, COX-2, as target proteins for antibacterial, anthelmintic and anti-inflammatory docking studies respectively.

Item Type:	Article
Uncontrolled Keywords:	2-(4-benzoylpiperazin-1-yl)quinoline-3-carbaldehyde, Crystal structure, molecular docking studies, Crystal structure, Intermolecular interactions
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	C Swapna Library Assistant
Date Deposited:	20 Nov 2025 09:52
Last Modified:	20 Nov 2025 09:52
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17950

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