Synthesis, Crystal structure and Molecular Docking Studies of Novel 2-(4-benzoylpiperazin-1-

yl)quinoline-3-carbaldehyde

Nivedita R Desai1,2, Aruna Kumar D B1, Suchetan P A1, N K Lokanath3, S Naveen4, Shivaraja G5 and S
Sreenivasa5*.
1
Department of Studies and Research in Chemistry, University College of Science, Tumkur University,
Tumakuru-572 103, Karnataka, India.
2
Department Chemistry and Biochemistry, Ramaiah College of Arts, Science & Commerce, Begaluru-560
054, Karnataka, India.
3
Department of Studies in Physics, University of Mysore, Manasagangotri, Mysore 570 006, India
4
Department of Basic Sciences, School of Engineering and Technology, Jain University, Bangalore 562
112, India.
5
Department of Studies and Research in Organic Chemistry, Tumkur University, Tumakuru-572 103,
Karnataka, India.
* Corresponding Author: E-mail: drsreenivasa@yahoo.co.in

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 C-H…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.

Graphical abstract

Keywords: 2-(4-benzoylpiperazin-1-yl)quinoline-3-carbaldehyde, Crystal structure, In-silico molecular

docking studies, crystal structure, intermolecular interactions