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Synthesis, single-crystal X-ray elucidation and integrated theoretical investigation of a novel chromone derivative: insights into antibacterial activity and corrosion inhibition.

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Title: Synthesis, single-crystal X-ray elucidation and integrated theoretical investigation of a novel chromone derivative: insights into antibacterial activity and corrosion inhibition.
Authors: Bouzammit, Rachid1 (AUTHOR) rachid.bouzammit@usmba.ac.ma, Omari Alaoui, Aymane2 (AUTHOR), Er-rajy, Mohammed3 (AUTHOR), El Fadili, Mohamed3 (AUTHOR), El-Hajjaji, Fadoua2 (AUTHOR), Chalkha, Mohammed1,4 (AUTHOR), M․ Alanazi, Mohammed1,5 (AUTHOR) mmalanazi@ksu.edu.sa, S․ Alanazi, Ashwag6 (AUTHOR), M․ Pop, Alexandra7 (AUTHOR), Gal, Emese8 (AUTHOR), Gaina, Luiza8 (AUTHOR), Hammouti, Belkheir9 (AUTHOR), Al Houari, Ghali1 (AUTHOR) ghalialhouari@gmail.com
Source: Journal of Molecular Structure. Sep2026, Vol. 1369, pN.PAG-N.PAG. 1p.
Subjects: Antibacterial agents, Corrosion inhibitors, Chromones, X-ray diffraction, Adsorption (Chemistry), Electrochemical analysis, Molecular docking, Density functionals
Abstract: • Innovative synthesis of a novel chromone-based derivative. • Crystal structure elucidated by single-crystal X-ray diffraction analysis. • Significant antibacterial activity against selected bacterial strains. • Effective corrosion inhibition performance on mild steel in acidic medium. • DFT calculations and molecular docking provided insight into reactivity and biological interactions. 2-Benzyl(prop-2-yn-1-yl)amino-4-oxo-4H-chromene-3-carbaldehyde 2 abbreviated as PAC was successfully synthesized and fully characterized by different spectroscopic analysis (1H,13C-NMR, HRMS-ESI) and X-ray diffraction of a single crystal, showing an orthorhombic crystal system belonging to the Pbac space group. Furthermore, biological evaluation revealed remarkable activity against the following bacteria S. aureus and E. coli , yielding inhibition zones of 13.70 ± 0.85 mm and a minimum inhibitory concentration (MIC) of 1.875 mg/mL against E. coli. Regarding its anticorrosion performance, electrochemical investigations confirmed that PAC acts as an effective anti-corrosion agent for mild iron in a 1 M HCl solution. Electrical impedance spectroscopy (EIS) and potentiodynamic revealed a maximum inhibition efficiency of 95.8% at 10⁻⁴ M. The observed improvement in load transferring resistance and decreased double layer capacitance indicate the formation of an adsorbed protection film on the metal surface. Adsorption behavior follows the Langmuir isotherm model with predominant chemisorption characteristics. To further elucidate the mechanism, molecular docking studies demonstrated favorable protein-ligand interactions and strong binding affinity, supporting the experimental antibacterial results. Additionally, DFT calculations provided deeper insight into the electronic properties and reactivity descriptors of PAC, corroborating its adsorption capability and multifunctional performance. [Display omitted] [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:• Innovative synthesis of a novel chromone-based derivative. • Crystal structure elucidated by single-crystal X-ray diffraction analysis. • Significant antibacterial activity against selected bacterial strains. • Effective corrosion inhibition performance on mild steel in acidic medium. • DFT calculations and molecular docking provided insight into reactivity and biological interactions. 2-Benzyl(prop-2-yn-1-yl)amino-4-oxo-4H-chromene-3-carbaldehyde 2 abbreviated as PAC was successfully synthesized and fully characterized by different spectroscopic analysis (1H,13C-NMR, HRMS-ESI) and X-ray diffraction of a single crystal, showing an orthorhombic crystal system belonging to the Pbac space group. Furthermore, biological evaluation revealed remarkable activity against the following bacteria S. aureus and E. coli , yielding inhibition zones of 13.70 ± 0.85 mm and a minimum inhibitory concentration (MIC) of 1.875 mg/mL against E. coli. Regarding its anticorrosion performance, electrochemical investigations confirmed that PAC acts as an effective anti-corrosion agent for mild iron in a 1 M HCl solution. Electrical impedance spectroscopy (EIS) and potentiodynamic revealed a maximum inhibition efficiency of 95.8% at 10⁻⁴ M. The observed improvement in load transferring resistance and decreased double layer capacitance indicate the formation of an adsorbed protection film on the metal surface. Adsorption behavior follows the Langmuir isotherm model with predominant chemisorption characteristics. To further elucidate the mechanism, molecular docking studies demonstrated favorable protein-ligand interactions and strong binding affinity, supporting the experimental antibacterial results. Additionally, DFT calculations provided deeper insight into the electronic properties and reactivity descriptors of PAC, corroborating its adsorption capability and multifunctional performance. [Display omitted] [ABSTRACT FROM AUTHOR]
ISSN:00222860
DOI:10.1016/j.molstruc.2026.146309