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Antibiotics
Volume 14
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10.3390/antibiotics14090877
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Article

Hybrid 2-Quinolone–1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization, and Antibacterial Evaluation

by
Ayoub El-Mrabet
1,*,
Abderrahim Diane
1,
Rachid Haloui
2,
Hanae El Monfalouti
3,
Ashwag S. Alanazi
4,
Mohamed Hefnawy
5,
Mohammed M. Alanazi
5,
Youssef Kandri-Rodi
1,
Souad Elkhattabi
2,
Ahmed Mazzah
6,
Amal Haoudi
1 and
Nada Kheira Sebbar
7,*
1
Laboratory of Applied Organic Chemistry, Faculty of Sciences and Techniques, Sidi Mohamed Ben Abdellah University, Route d’Imouzzer, P.O. Box 2202, Fez 30000, Morocco
2
Laboratory of Engineering, Systems and Applications, National School of Applied Sciences, Sidi Mohamed Ben Abdellah-Fez University, P.O. Box 2202, Fez 30040, Morocco
3
Laboratory of Plant Chemistry, Faculty of Sciences, Mohammed V University in Rabat, 4 Avenue 9 Ibn Battouta, P.O. Box 1014, Rabat 10000, Morocco
4
Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh 11671, Saudi Arabia
5
Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia
6
University of Lille, CNRS, UAR 3290, MSAP, Miniaturization for Synthesis, Analysis and Proteomics, 59000 Lille, France
7
Laboratory of Heterocyclic Organic Chemistry, Pharmacochemistry Competence Center, Faculty of Sciences, Mohammed V University in Rabat, 4 Avenue 9 Ibn Battouta, P.O. Box 1014, Rabat 10000, Morocco
*
Authors to whom correspondence should be addressed.
Antibiotics 2025, 14(9), 877; https://doi.org/10.3390/antibiotics14090877 (registering DOI)
Submission received: 9 June 2025 / Revised: 23 August 2025 / Accepted: 26 August 2025 / Published: 30 August 2025
Versions Notes

Abstract

Background/Objectives: The rise in antibiotic resistance presents a serious and urgent global health challenge, emphasizing the need to develop new therapeutic compounds. This study focuses on the design and evaluation of a novel series of hybrid molecules that combine the 2-quinolone and 1,2,3-triazole pharmacophores, both recognized for their broad-spectrum antimicrobial properties. Methods: A library of 29 candidate molecules was first designed using in silico techniques, including QSAR modeling, ADMET prediction, molecular docking, and molecular dynamics simulations, to optimize antibacterial activity and drug-like properties. The most promising compounds were then synthesized and characterized by ¹H and ¹³C NMR APT, mass spectrometry (MS), Fourier-transform infrared (FT-IR) spectroscopy, and UV-Vis spectroscopy. Results: Antibacterial evaluation revealed potent activity against both Gram-positive and Gram-negative bacterial strains, with minimum inhibitory concentration (MIC) values ranging from 0.019 to 1.25 mg/mL. Conclusions: These findings demonstrate the strong potential of 2-quinolone–triazole hybrids as effective antibacterial agents and provide a solid foundation for the development of next-generation antibiotics to combat the growing threat of bacterial resistance.
Keywords: 1,2,3-triazole; 2-quinolone; antibacterial activity; antibiotic resistance; drug discovery; hybrid molecules; molecular docking; QSAR modeling 1,2,3-triazole; 2-quinolone; antibacterial activity; antibiotic resistance; drug discovery; hybrid molecules; molecular docking; QSAR modeling

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MDPI and ACS Style

El-Mrabet, A.; Diane, A.; Haloui, R.; El Monfalouti, H.; S. Alanazi, A.; Hefnawy, M.; Alanazi, M.M.; Kandri-Rodi, Y.; Elkhattabi, S.; Mazzah, A.; et al. Hybrid 2-Quinolone–1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization, and Antibacterial Evaluation. Antibiotics 2025, 14, 877. https://doi.org/10.3390/antibiotics14090877

AMA Style

El-Mrabet A, Diane A, Haloui R, El Monfalouti H, S. Alanazi A, Hefnawy M, Alanazi MM, Kandri-Rodi Y, Elkhattabi S, Mazzah A, et al. Hybrid 2-Quinolone–1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization, and Antibacterial Evaluation. Antibiotics. 2025; 14(9):877. https://doi.org/10.3390/antibiotics14090877

Chicago/Turabian Style

El-Mrabet, Ayoub, Abderrahim Diane, Rachid Haloui, Hanae El Monfalouti, Ashwag S. Alanazi, Mohamed Hefnawy, Mohammed M. Alanazi, Youssef Kandri-Rodi, Souad Elkhattabi, Ahmed Mazzah, and et al. 2025. "Hybrid 2-Quinolone–1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization, and Antibacterial Evaluation" Antibiotics 14, no. 9: 877. https://doi.org/10.3390/antibiotics14090877

APA Style

El-Mrabet, A., Diane, A., Haloui, R., El Monfalouti, H., S. Alanazi, A., Hefnawy, M., Alanazi, M. M., Kandri-Rodi, Y., Elkhattabi, S., Mazzah, A., Haoudi, A., & Kheira Sebbar, N. (2025). Hybrid 2-Quinolone–1,2,3-triazole Compounds: Rational Design, In Silico Optimization, Synthesis, Characterization, and Antibacterial Evaluation. Antibiotics, 14(9), 877. https://doi.org/10.3390/antibiotics14090877

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