Abstract
We report herein the synthesis, quantum chemical electronic structure, Hirshfeld surface and molecular docking studies of 3-anisaldehyde thiosemicarbazone (I). The compound has been characterized by NMR (1H, 13C) and IR spectroscopy. Hirshfeld surface analysis has been performed to understand the intermolecular interactions. The quantum chemical calculations show good consistency between the predicted and experimental parameters. Molecular docking studies of I with two different cancer target enzymes exhibit higher binding energy than its ortho substituted analogue. Synthesis, spectroscopic characterization, quantum chemical calculations, Hirshfeld surface analysis and molecular docking studies have been investigated for the compound 3-anisaldehyde thiosemicarbazone (I). The theoretical results gave a better understanding of the molecular interactions and the docking results suggest I can be used for in vitro anticancer study.
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