Unveiling the crystal structure and quantum properties of 6‑bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide: A promising journey towards predicting its anticancer potential

Shashidhara, T. S. and Navyashree, C. S. and Hema, M. K. and Mantelingu, K. and Ramalingam, R. Jothi and Karnan, Muthusamy and Umashankara, M. L. and Lokanath, N. K. (2023) Unveiling the crystal structure and quantum properties of 6‑bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide: A promising journey towards predicting its anticancer potential. Journal of Molecular Structure, 1293. ISSN 00222860

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Abstract

The wide range of pharmalogical activity exhibited by quinoline derivatives, due to its fused benzene ring with pyridine structure, has made them a popular framework for medicinal chemistry. The single crystal X-ray diffraction and quantum computational studies revealed the crystal packing of the novel saturated quinoline derivative, 6‑bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide. The structural examination of titled molecule unveiled the involvement of carboxyl functional group and N-heterocyclic pyridine rings in various intermolecular interactions that are responsible for upholding the crystal stability, which was validated by the Hirshfeld surface analysis. Furthermore, in silico studies were performed to scrutinize the antioncogenic properties of entitled molecule. Topoisomerase, a vital enzyme involved in DNA replication and repair which regulates DNA topical structure makes it a prime candidate for targeted anticancer therapies. The ligand's acceptable binding affinity to the targeted protein was identified through molecular docking, and dynamic simulation was carried out to monitor and analyse the fluctuations of ligand-protein complex for a simulation period of 100ns. Eventually, the novel molecule exhibited the most favourable interaction and stability within the substrate-binding pocket of targeted protein. © 2023 Elsevier B.V.

Item Type:	Article
Additional Information:	Cited by: 3
Uncontrolled Keywords:	Binding energy; Complexation; Crystal structure; Ligands; Proteins; Pyridine; Single crystals; Surface analysis; Antioncogenic; Carboxamides; Crystals structures; Heterocyclic; Quantum properties; Quinoline; Quinoline derivative; Structure property; Targeted proteins; Topoisomerases; Molecules
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Mr Umendra uom
Date Deposited:	29 Nov 2025 09:49
Last Modified:	29 Nov 2025 09:49
URI:	http://eprints.uni-mysore.ac.in/id/eprint/18093

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