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

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.