PARATPAR SARKAR
Articles written in Journal of Chemical Sciences
Volume 132 All articles Published: 3 July 2020 Article ID 0081
DFT calculations, Hirshfeld surface analysis and docking studies of 3-anisaldehyde thiosemicarbazone
MRIDULA GUIN SONIA KHANNA BEGAM ELAVARASI PARATPAR SARKAR
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
Volume 132, 2020
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