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Abstract <p>A novel series of 4,4'-methylene bis(<i>N</i>-substituted benzylidene-2-fluoro aniline) derivatives (SE<sub>1</sub> to SE<sub>10</sub>) was synthesized through the condensation reaction of a 4,4'-methylene bis(2-fluoro aniline) with&#xa0;arious substituted aldehydes. The structural characterization of these compounds was carried out using FTIR, <sup>1</sup>H-NMR, and mass spectrometry techniques. The antimicrobial and antifungal potential of the synthesized compounds was evaluated using the serial dilution method. Among them, SE<sub>3</sub> and SE<sub>9</sub> demonstrated notable antibacterial activity when compared to standard reference drugs, while SE<sub>2</sub> and SE<sub>5</sub> showed good antifungal effects. To investigate the interaction of the synthesized molecules with biological targets, molecular docking studies were performed on all ten compounds. Lanosterol 14-alpha demethylase (PDB ID: 5V5Z) and carbonic anhydrase II (PDB ID: 7SEV) were selected as the target proteins for these studies. Compounds SE<sub>10</sub>, SE<sub>1</sub>, SE<sub>2</sub>, and SE<sub>5</sub> exhibited strong binding affinities toward lanosterol 14-alpha demethylase, with docking scores of –11.608, –11.53, –11.485 and –11.386 kcal/mol, respectively. Meanwhile, SE<sub>1</sub> and SE<sub>3</sub> showed the highest binding affinity for Carbonic anhydrase II, with a docking score of –9.504 and –9.37 kcal/mol respectively. Additionally, the physicochemical properties of all synthesized compounds were assessed and reported.</p>

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New Schiff Base Clubbed Methylene Derivatives: Design, Synthesis, Biological Screening, Molecular Docking and Pharmacokinetic Studies

  • 期刊论文

  • 发表日期：

    2025年9月1日

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  • Jigisha Modi,
  • Rahul Tailor,
  • Savan Patel,
  • Rucha Wani,
  • Merwyn Dcosta,
  • Arvind Singh

摘要

Abstract

A novel series of 4,4'-methylene bis(N-substituted benzylidene-2-fluoro aniline) derivatives (SE1 to SE10) was synthesized through the condensation reaction of a 4,4'-methylene bis(2-fluoro aniline) with arious substituted aldehydes. The structural characterization of these compounds was carried out using FTIR, 1H-NMR, and mass spectrometry techniques. The antimicrobial and antifungal potential of the synthesized compounds was evaluated using the serial dilution method. Among them, SE3 and SE9 demonstrated notable antibacterial activity when compared to standard reference drugs, while SE2 and SE5 showed good antifungal effects. To investigate the interaction of the synthesized molecules with biological targets, molecular docking studies were performed on all ten compounds. Lanosterol 14-alpha demethylase (PDB ID: 5V5Z) and carbonic anhydrase II (PDB ID: 7SEV) were selected as the target proteins for these studies. Compounds SE10, SE1, SE2, and SE5 exhibited strong binding affinities toward lanosterol 14-alpha demethylase, with docking scores of –11.608, –11.53, –11.485 and –11.386 kcal/mol, respectively. Meanwhile, SE1 and SE3 showed the highest binding affinity for Carbonic anhydrase II, with a docking score of –9.504 and –9.37 kcal/mol respectively. Additionally, the physicochemical properties of all synthesized compounds were assessed and reported.