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.
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The authors thank Dr. Babu Vargheese, SAIF, IIT, Madras, India, for his help with the data collection.
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Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 7, pp. 1190-1196.
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Supplementary Materials to: 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
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Murugavel, S., Manikandan, N., Ravikumar, C. et al. 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. J Struct Chem 60, 1143–1149 (2019). https://doi.org/10.1134/S0022476619070163
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DOI: https://doi.org/10.1134/S0022476619070163