X-ray crystal structure and in silico investigation of Tetrabromo thia-bridged diquinoline including anticancer mechanisms via target prediction and molecular docking

The present study integrated supramolecular analysis with a range of in silico approaches, including crystal structure determination, target prediction, ADMET (absorption, distribution, metabolism, and excretion) profiling, network pharmacology, and molecular docking to investigate the anticancer potential of compound 3 (tetrabromothia-bridged diquinoline). In the solid state, Compound 3 was found to incorporate p-xylene, yielding a stable inclusion complex [(3)2. (p-xylene)], the structure of which was elucidated and interpreted through the lenses of crystal engineering and supramolecular chemistry. Moreover, compound 3 exhibited favourable drug-likeness and strong predicted binding affinity for EGFR and ERBB2 (HER2), suggesting that modulation of EGFR tyrosine kinase inhibitor resistance, along with ERBB signalling pathways, may underpin its potential anticancer activity.