Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors.

Aromatic heterocyclic compounds are commonly used in pharmaceutical and agrochemical products. The usage has been also extended in the production of corrosion inhibitors and electronic, opto-electronic, and NLO devices. The four regioisomers of the aromatic heterocyclic molecule, tetrakis(4-pyridyl)cyclobutane (tpcb), were optimized, and their chemical, electronic, and biological properties were examined.