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      https://www.ias.ac.in/article/fulltext/jcsc/132/0081

    • Keywords

       

      Thiosemicarbazone; 3-anisaldehyde; FT-IR; DFT; Hirshfeld surface; NMR; molecular docking.

    • 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

    • Author Affiliations

       

      MRIDULA GUIN1 SONIA KHANNA1 BEGAM ELAVARASI2 PARATPAR SARKAR1

      1. Department of Chemistry and Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida, India
      2. Department of Physics, Anna University, Chennai 600025, India
    • Dates

       
  • Journal of Chemical Sciences | News

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