Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent

Romani, Davide; Brandán, Silvia Antonia

doi:10.1016/j.comptc.2023.114435

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2023.114435

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Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent

Davide Romani,

Silvia Antonia Brandán

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Cited by 2 publications

References 33 publications

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Preparation, Characterization, In Vitro Biological Evaluation, DFT Calculations, and Molecular Docking Investigations of 1H‐Imidazole‐2‐Carboxylic acid and Histidine‐Based Mixed‐Ligand Complexes

Abd El‐Lateef,

Khalaf,

Abdou

2024

Chemistry & Biodiversity

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Mixed‐ligand complexes incorporating 1H‐Imidazole‐2‐Carboxylic acid (IMCA) and Histidine (LHIS) show promise for biomedical and biotechnological applications. This study synthesizes and characterizes FeIMCALHIS, CoIMCALHIS, and NiIMCALHIS coordination compounds using metal chloride salts (FeCl3.6H2O, CoCl2.6H2O, NiCl2.6H2O) in ethanolic solutions. The complexes are characterized by spectroscopic methods (IR, UV‐vis, and mass spectra), elemental analysis, conductivity, magnetic, and thermal analysis. Molar conductivity indicates their non‐electrolytic nature. UV‐vis spectra reveal absorption bands with pathochromic shifts, and electronic spectra show characteristic metal‐ligand transitions, indicating their structural configuration and coordination geometry. 3D geometry optimization shows six‐coordination around Fe(III) and Co(II) in FeIMCALHIS and CoIMCALHIS, and four‐coordination around Ni(II) in NiIMCALHIS. Analysis of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) suggests decreased electron donation ability upon coordination. Electronic structure parameters (HOMO, LUMO, ionization potential, energy gap, electron affinity, chemical potentials, and electronegativity) provide further insights into stability and reactivity. The metal complexes exhibit enhanced antimicrobial, antioxidant, and anti‐inflammatory activity compared to individual ligands, with FeIMCALHIS showing notable antimicrobial activity. Molecular docking analysis reveals strong binding interactions with target proteins, highlighting their potential therapeutic applications.

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Preparation, Characterization, In Vitro Biological Evaluation, DFT Calculations, and Molecular Docking Investigations of 1H‐Imidazole‐2‐Carboxylic acid and Histidine‐Based Mixed‐Ligand Complexes

Abd El‐Lateef,

Khalaf,

Abdou

2024

Chemistry & Biodiversity

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A tetrahedral zinc(II) coordination polymer: Synthesis, characterisation, and application in ascorbic Acid fluorescence sensing

He,

Ghosh,

et al. 2025

Journal of Molecular Structure

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Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent

Cited by 2 publications

References 33 publications

Preparation, Characterization, In Vitro Biological Evaluation, DFT Calculations, and Molecular Docking Investigations of 1H‐Imidazole‐2‐Carboxylic acid and Histidine‐Based Mixed‐Ligand Complexes

Preparation, Characterization, In Vitro Biological Evaluation, DFT Calculations, and Molecular Docking Investigations of 1H‐Imidazole‐2‐Carboxylic acid and Histidine‐Based Mixed‐Ligand Complexes

A tetrahedral zinc(II) coordination polymer: Synthesis, characterisation, and application in ascorbic Acid fluorescence sensing

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