Vol. 8 No. 1 (2024)
Research Articles

Synthesis, Structural Characterization, and Biological Evaluation of (E)-N-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate

Kumar Ananthi
Department of Chemistry, Annamalai University, Tamil Nadu, India
Haridhass Anandalakshmi
Department of Chemistry, Annamalai University, Tamil Nadu, India
Amaladoss Nepolraj
Department of Chemistry, PGP College of Arts and Science, Paramathi, Tamil Nadu, India
Saravanan Akshaya
Department of Chemistry, Annamalai University, Tamil Nadu, India

Published 2024-03-04


  • Hybrid crystals,
  • π···π interactions,
  • Molecular docking,
  • Hirshfeld surface,

How to Cite

Ananthi, K., Anandalakshmi, H., Nepolraj, A., & Akshaya, S. (2024). Synthesis, Structural Characterization, and Biological Evaluation of (E)-N-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate. Substantia, 8(1), 25–38. https://doi.org/10.36253/Substantia-2294


Synthesis and structural elucidation of a new type of hydrazone Schiff base (E)-N’-(4-Bromobenzylidene)-3-Methoxybenzohydrazide Monohydrate, and its structure were characterized by FT-IR, 1H, 13C NMR and mass spectroscopic analysis. The single crystals of (4-BRMBH) were grown from the DMSO solvent, orthorhombic system with P212121 space group through single-crystal X-ray diffraction analysis. DFT calculations were performed to understand the electronic properties including frontier molecular orbitals (FMO), molecular electrostatic potentials, and global chemical reactivity descriptors. Intermolecular interactions in the crystal structures were obtained using the Hirshfeld surface analysis. The majority contribution to the Hirshfeld surface is H···H (39.5%) contacts. The molecular docking study were carried out by in silico method to analyse their anti-tuberculosis aspect against InhA, the enoyl acyl carrier protein reductase from Mycobacterium tuberculosis. Finally, chemical absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties were determined.


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