Synthesis, Structural Commentary, Supramolecular Architecture and Molecular Docking Investigations of a Novel Thiophene-Fused 1,2,3,4-Tetrahydroisoquinoline Derivative as a Potent Anti-Cancer Agent

Abstract

The 1,2,3,4-tetrahydroisoquinoline derivative compound fused with thiophene (BDTTIQ) is synthesized by the slow evaporation solution growth method and characterized by SCXRD, ¹H and ¹³C NMR techniques. In the synthesized compound, the tetrahydroisoquinoline fragment of BDTTIQ is almost in the half-chair conformation. A 3D supramolecular architecture is attained by intermolecular C-H...0 and C-H...71 interactions in the crystal structure. Molecular docking simulations are carried out to examine the inhibitory nature of the synthesized compound BDTTIQ against ARK1C3 protein.