DFT calculations, Hirshfeld surface analysis and docking studies of 3-anisaldehyde thiosemicarbazone

• Published in: Journal of chemical sciences (Bangalore, India) Vol. 132; no. 1
• Main Authors: Guin, Mridula, Khanna, Sonia, Elavarasi, S Begam, Sarkar, Paratpar
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.12.2020; Springer Nature B.V
• Subjects: Chemical synthesis; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Electronic structure; Infrared analysis; Infrared spectroscopy; Mathematical analysis; Molecular docking; Molecular interactions; Molecular structure; NMR; Nuclear magnetic resonance; Quantum chemistry; Regular Article; Surface analysis (chemical); NMR; DFT; molecular docking; Thiosemicarbazone; FT-IR; 3-anisaldehyde; Hirshfeld surface
• ISSN: 0974-3626; 0973-7103
• DOI: 10.1007/s12039-020-01793-2

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 ( 1 H, 13 C) 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. Graphic abstract 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.