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Updated: Jan 18, 2026

Preparation of Enantiopure Non-Activated Aziridines and Synthesis of Biemamide B, D, and epiallo-Isomuscarine
Published on: June 13, 2022
Synthesis of benzimidazole-based hydrazones as potential anticarbonic anhydrase agents: a theoretical and
Abdul Shakoor1, Aftab Alam2,3, Faheem Jan4,5
1Department of Chemistry, Abdul Wali Khan University, Mardan, 23200, Pakistan.
Abstract:
In this research, a series of new hydrazone-Schiff bases of benzimidazole were synthesized in good yields through three step reactions, and the structures were confirmed by means of modern spectroscopic techniques (HR-ESI-MS, 1H-, and 13C NMR). These compounds have been assessed for their in vitro carbonic anhydrase (CA) inhibitory activity, 12 derivatives showed potent inhibition (IC50 = 13.29 ± 0.46 to 30.74 ± 1.28 µM) comparing to the acetazolamide as a standard (IC50 = 18.20 ± 0.43 µM). Molecular docking studies exposed vital binding interactions and robust affinities with the CA active site. Electronic properties and structural stability were examined through DFT (B3LYP/6-311++G(d,p)), and intramolecular interactions were evaluated by means of DFT-D3 and reduced density gradient analysis. Furthermore, TD-DFT (CAM-B3LYP/6-311++G(d,p)) calculations provided insights into the electronic transitions and reactivity parameters like electron affinity, electronegativity, ionization energy, and chemical hardness, offering a deeper understanding of the compounds' inhibitory mechanisms.
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