2
How to cite this paper
APA: Zaki, H., Ouabane, M., Aissaoui, S., Alaqarbeh, M & Bouachrine, M. (2025). 1,2,4-triazole-chalcone and derivatives as antiproliferative agents: Quantum chemical studies, molecular docking, ADME-Tox and MD simulation. Current Chemistry Letters, 14(4), 867-884.
Chicago/Turabian: Zaki, H., Ouabane, M., Aissaoui, S., Alaqarbeh, M & Bouachrine, M. 2025. "1,2,4-triazole-chalcone and derivatives as antiproliferative agents: Quantum chemical studies, molecular docking, ADME-Tox and MD simulation." Current Chemistry Letters 14, no. 4 (2025): 867-884.
AMA: Zaki, H., Ouabane, M., Aissaoui, S., Alaqarbeh, M & Bouachrine, M. 1,2,4-triazole-chalcone and derivatives as antiproliferative agents: Quantum chemical studies, molecular docking, ADME-Tox and MD simulation. Current Chemistry Letters. 2025;14(4):867-884.
References
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[14] Ouabane M., Alaqarbeh M., Hajji H., Tabti K., Ajana M. A., Sbai A., Sekkate C., Lakhlifi T., and Bouachrine M. (2024) Quality Control of Coumarins, Furocoumarins and Polymethoxyflavones in Citrus Essential Oils: In Silico Analysis. ChemistrySelect 9 (5) e202303037.
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[18] Li B. N., Liu Y. Y., Wang Y. P., and Pan M. (2021) Visual Detection of Triethylamine and a Dual Input/Output Logic Gate Based on a Eu3+-Complex. Molecules (Basel, Switzerland), 26 (11) 3244.
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[21] Meziane H., Abbaoui Z., Ouabane M., Djedouan, A., Chetioui S., El Kodadi M., Touzani R., Hammouti B., Bouachrine M., and Bougueria H. (2024) Exploring Phenoxazinone Synthase Activities: Experimental and Theoretical Analyses of Symmetrical Azine Ligands. Phys. Chem. Res.,12 859–868.
[22] Ouabane M., Zaki K., Tabti, K., Alaqarbeh M., Sbai A., Sekkate C., Bouachrine M., and Lakhlifi T. (2024) Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations. Comput Biol Med. 169 (2024) 107880.
[23] Ouabane M., Dichane Z., Alaqarbeh M., Alnajjar R., Sekkate C., Lakhlifi T., and Bouachrine M. (2025) The use of combined machine learning and in-silico molecular approaches for the study and the prediction of anti-HIV activity. Curr. Chem. Lett., 14 (2025) 205–232.
[24] Althagafi I., El-Metwaly N., and Farghaly T. A. (2019) New series of thiazole derivatives: Synthesis, structural elucidation, antimicrobial activity, molecular modeling and MOE docking. Molecules., 24 (9) 1741.
[25] Khaldan A., Bouamrane S., Ouabane M., El-mernissi R., Alaqarbeh M., Alnajjar R., Sönmez Gürer E., Kaya S., Maghat H., Bouachrine M., Lakhlifi T., and Sbai, A. (2025) Design, 3D-QSAR, molecular docking, MD simulations, ADME/Tox properties and DFT study of benzimidazole derivatives as promising α-glucosidase inhibitors. J. Mol. Struct., 1328 (2025) 141351.
[26] Qara A., Ouabane M., Sekkate C., Chtita S., Lakhlifi T., and Bouachrine M. (2024) Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics. Curr. Comput.-Aided Drug Des., https://doi.org/10.2174/0115734099302980240722074437.
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[28] Ouabane M., Tabti K., Hajji H., Elbouhi M., Khaldan A., Elkamel K., Sbai A., Ajana M. A., Sekkate C., Bouachrine M., and Lakhlifi T. (2023) Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and molecular dynamics. Arab. J. Chem., 16 (11) 105207.
[29] En-Nahli F., Hajji H., Ouabane M., Ajana M. A., Sekatte C., Lakhlifi T., and Bouachrine M. (2023) ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents. Arab. J. Chem., 16 (11) 105262.
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[31] Naanaai L., Ouabane M., El Aissouq A., Guendouzi A., Zaitan H., Bouachrine M., and Khalil F. (2025) Indole-pyridine carbonitriles as potential anti-diabetic agents: A computational study using 3D-QSAR, molecular docking, ADME-Tox and molecular dynamics simulations. Chem. Afr., 8 (4) 1405–1425.
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[33] Zrinej J., Ouabane M., El Mchichi L., Qara A., Sekkate C., Lakhlifi T., and Bouachrine M. (2025) Chemical and biological evaluation of the Plumbago zeylanica plant against prostate cancer: A unified approach combining molecular docking, dynamic simulations, pharmacophore modeling, DFT and ADMET studies. Vietnam J. Chem., https://doi.org/10.1002/vjch.70002.
[34] Ouabane M., Zaki K., Zaki H., Guendouzi A., Sbai A., Sekkate C., Lakhlifi T., and Bouachrine M. (2024) Inhibition of the Janus kinase protein (JAK1) by the A. pyrethrum root extract for the treatment of vitiligo pathology: Design, molecular docking, ADME-Tox, MD simulation, and in-silico investigation. Comput. Biol. Med., 179, 108816.
[35] El Alaouy M. A., Alaqarbeh M., Ouabane M., Sbai A., Lakhlifi T., and Bouachrine M. (2025) Computational study of potential MAO-B inhibitors based on 4-(3-nitrophenyl)thiazol-2-ylhydrazone. Turkish Comput. Theor. Chem., 9 (1) 129–156.
[36] Naanaai L., Ouabane M., Moukhliss Y., El Aissouq A., Zaitan H., Bouachrine M., and Khalil F. (2024) Design of novel thiazole-based Schiff analogs as α-amylase inhibitors using 3D-QSAR, ADME-Tox, molecular docking, molecular dynamics, biological efficacy, and retrosynthesis. ChemistrySelect, 9 (47) e202404972.
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[2] Jiang X., Shon K., Li X., Cui G., Wu Y., Wei Z., Wang A., Li X., and Lu Y. (2024) Recent advances in identifying protein targets of bioactive natural products. Heliyon., 10 (13) e33917.
[3] WalyEldeen A. A., Sabet S., El-Shorbagy H. M., Abdelhamid I. A., and Ibrahim S. A. (2023) Chalcones: Promising therapeutic agents targeting key players and signaling pathways regulating the hallmarks of cancer. Chem. Biol. Interact., 369, 110297.
[4] Ameur S., Barhoumi A., El Alaoui El Abdallaoui H., Syed A., Elalaoui Belghiti M., Elgorban A. M., Wong L. S., Wang S., El Idrissi M., Zeroual A., and Mazoir, N. (2024) Molecular docking, exploring diverse selectivities and mechanistic insights in the cycloaddition reaction between 3-benzoylpyrrolo-[1,2-a]quinoxaline-1,2,4(5H)-triones and butyl vinyl ether. Chem Heterocycl Comp., 60, 584–591.
[5] Aitouna A. O., Syed A., Alfagham A. T., Mazoir N., de Julián-Ortiz J. V., Elgorban A. M., El Idrissi M., Wong L. S., and Zeroual A. (2024) Investigating the chemical reactivity and molecular docking of 2-diazo-3,3,3-trifluoro-1-nitropropane with phenyl methacrylate using computational methods. Chem Heterocycl Comp., 60 (5) 592–599.
[6] Pitucha M., Janeczko M., Klimek K., Fornal E., Wos M., Pachuta-Stec A., Ginalska G., and Kaczor A. A. (2020) 1,2,4-Triazolin-5-thione derivatives with anticancer activity as CK1γ kinase inhibitors. Bioorg. Chem., 99, 103806.
[7] Anil D. A., Aydin B. O., Demir Y., and Türkmenoğlu B. (2022) Design, synthesis, biological evaluation and molecular docking studies of novel 1H-1,2,3-Triazole derivatives as potent inhibitors of carbonic anhydrase, acetylcholinesterase and aldose reductase. J. Mol. Struct., 1257.
[8] Hoelm M., Jasiński M. and Palusiak M. A. (2025) quantum chemical approach to the physical interpretation of the classical substituent effect in the 2,4-diaryl-4H-1,4-thiazine derivatives. Struct. Chem. 36, 701–708.
[9] Van Megen M., Reiss G. J., and Frank W. (2016) Hydrogen bonding, π-π stacking and van der Waals forces-dominated layered regions in the crystal structure of 4-amino-pyridinium hydrogen (9-phosphono-non-yl)phospho-nate. Acta Cryst. E., 72 (10) 1456–1459.
[10] Ericsson J., Chryssanthou E., Klingspor L., Johansson A. G., Ljungman P., Svensson E., and Sjölin J. (2013) Candidaemia in Sweden: A nationwide prospective observational survey. Clin Microbiol Infect., 19 (4) E218-E221.
[11] Ryachi K., Mohammad-Salim H., Al-Sadoon M. K., Zeroual A., de Julián-Ortiz J. V., El Idrissi M., and Tounsi A. (2024) Quantum study of the [3+2] cycloaddition of nitrile oxide and carvone oxime: Insights into toxicity, pharmacokinetics, and mechanism. Chem. Heterocycl. Compd., 60 (5) 646–654.
[12] Branco, J., Miranda, I. M., and Rodrigues, A. G. (2023) Candida parapsilosis Virulence and Antifungal Resistance Mechanisms: A Comprehensive Review of Key Determinants. J. Fungi (Basel)., 9 (1) 80.
[13] Zaki K., Ouabane M., Guendouzi A., Sbai A., Sekkate C., Bouachrine M., and Lakhlifi T. (2024) From farm to pharma: Investigation of the therapeutic potential of the dietary plants Apium graveolens L., Coriandrum sativum, and Mentha longifolia, as AhR modulators for Immunotherapy. Comput. Biol. Med., 181, 109051.
[14] Ouabane M., Alaqarbeh M., Hajji H., Tabti K., Ajana M. A., Sbai A., Sekkate C., Lakhlifi T., and Bouachrine M. (2024) Quality Control of Coumarins, Furocoumarins and Polymethoxyflavones in Citrus Essential Oils: In Silico Analysis. ChemistrySelect 9 (5) e202303037.
[15] Montagna M. T., Caggiano G., Lovero G., De Giglio O., Coretti C., Cuna T., Iatta R., Giglio M., Dalfino L., Bruno F., and Puntillo F. (2013) Epidemiology of invasive fungal infections in the intensive care unit: results of a multicenter Italian survey (AURORA Project). Infection., 41 (3) 645–653.
[16] Becke A. D. (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Physical review. A, General physics., 38 (6) 3098–3100.
[17] Ouabane M., Zaki K., Zaki H., Guendouzi A., Sbai A., Sekkate C., Lakhlifi T., and Bouachrine M. (2024) Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD Simulation, and in-silico investigation. Comput Biol Med., 179 (2024) 108816.
[18] Li B. N., Liu Y. Y., Wang Y. P., and Pan M. (2021) Visual Detection of Triethylamine and a Dual Input/Output Logic Gate Based on a Eu3+-Complex. Molecules (Basel, Switzerland), 26 (11) 3244.
[19] Belghalia E., Ouabane M., El Bahi S., Rehman H. M., Sbai A., Lakhlifi T., and Bouachrine M. (2024) In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR, HQSAR, molecular docking, ADME/Tox, and molecular dynamics. Journal of biomolecular structure & dynamics, 42 (17) 9201–9219.
[20] Niggenaber, J., Heyden, L., Grabe, T., Müller, M. P., Lategahn, J., and Rauh, D. (2020) Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands. ACS medicinal chemistry letters, 11 (12) 2484–2490.
[21] Meziane H., Abbaoui Z., Ouabane M., Djedouan, A., Chetioui S., El Kodadi M., Touzani R., Hammouti B., Bouachrine M., and Bougueria H. (2024) Exploring Phenoxazinone Synthase Activities: Experimental and Theoretical Analyses of Symmetrical Azine Ligands. Phys. Chem. Res.,12 859–868.
[22] Ouabane M., Zaki K., Tabti, K., Alaqarbeh M., Sbai A., Sekkate C., Bouachrine M., and Lakhlifi T. (2024) Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations. Comput Biol Med. 169 (2024) 107880.
[23] Ouabane M., Dichane Z., Alaqarbeh M., Alnajjar R., Sekkate C., Lakhlifi T., and Bouachrine M. (2025) The use of combined machine learning and in-silico molecular approaches for the study and the prediction of anti-HIV activity. Curr. Chem. Lett., 14 (2025) 205–232.
[24] Althagafi I., El-Metwaly N., and Farghaly T. A. (2019) New series of thiazole derivatives: Synthesis, structural elucidation, antimicrobial activity, molecular modeling and MOE docking. Molecules., 24 (9) 1741.
[25] Khaldan A., Bouamrane S., Ouabane M., El-mernissi R., Alaqarbeh M., Alnajjar R., Sönmez Gürer E., Kaya S., Maghat H., Bouachrine M., Lakhlifi T., and Sbai, A. (2025) Design, 3D-QSAR, molecular docking, MD simulations, ADME/Tox properties and DFT study of benzimidazole derivatives as promising α-glucosidase inhibitors. J. Mol. Struct., 1328 (2025) 141351.
[26] Qara A., Ouabane M., Sekkate C., Chtita S., Lakhlifi T., and Bouachrine M. (2024) Design of New Aromatic Tertiary Amine-based as Butyrylcholinesterase Inhibitors Relying on Molecular Docking, ADME-Tox and Molecular Dynamics. Curr. Comput.-Aided Drug Des., https://doi.org/10.2174/0115734099302980240722074437.
[27] Khaldan A., Bouamrane S., El-Mernissi R., Ouabane M., Alaqarbeh M., Maghat H., Ajana M.A., Sekkat C., Bouachrine M., Lakhlifi T., and Sbai A. (2024) Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and quantum studies. Arab. J. Chem., 17 (3) 105656.
[28] Ouabane M., Tabti K., Hajji H., Elbouhi M., Khaldan A., Elkamel K., Sbai A., Ajana M. A., Sekkate C., Bouachrine M., and Lakhlifi T. (2023) Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and molecular dynamics. Arab. J. Chem., 16 (11) 105207.
[29] En-Nahli F., Hajji H., Ouabane M., Ajana M. A., Sekatte C., Lakhlifi T., and Bouachrine M. (2023) ADMET profiling and molecular docking of pyrazole and pyrazolines derivatives as antimicrobial agents. Arab. J. Chem., 16 (11) 105262.
[30] Ouabane, M., Alaqarbeh, M., Hajji, H., Tabti, K., Ajana, M. A., Sbai, A., Sekkate, C., Lakhlifi, T., and Bouachrine, M. (2024) Quality Control of Coumarins, Furocoumarins and Polymethoxyflavones in Citrus Essential Oils: In Silico Analysis. ChemistrySelect, 9 (5) e202303037.
[31] Naanaai L., Ouabane M., El Aissouq A., Guendouzi A., Zaitan H., Bouachrine M., and Khalil F. (2025) Indole-pyridine carbonitriles as potential anti-diabetic agents: A computational study using 3D-QSAR, molecular docking, ADME-Tox and molecular dynamics simulations. Chem. Afr., 8 (4) 1405–1425.
[32] Elbouhi M., Ouabane M., Tabti K., Badaoui H., Abdessadak O., El Alaouy M. A., Elkamel K., Lakhlifi, T., Sbai A., Ajana M. A., and Bouachrine M. (2024) Computational evaluation of 1,2,3-triazole-based VEGFR-2 inhibitors: Anti-angiogenesis potential and pharmacokinetic assessment. J. Biomol. Struct. Dyn., 42 (5) 2549–2559.
[33] Zrinej J., Ouabane M., El Mchichi L., Qara A., Sekkate C., Lakhlifi T., and Bouachrine M. (2025) Chemical and biological evaluation of the Plumbago zeylanica plant against prostate cancer: A unified approach combining molecular docking, dynamic simulations, pharmacophore modeling, DFT and ADMET studies. Vietnam J. Chem., https://doi.org/10.1002/vjch.70002.
[34] Ouabane M., Zaki K., Zaki H., Guendouzi A., Sbai A., Sekkate C., Lakhlifi T., and Bouachrine M. (2024) Inhibition of the Janus kinase protein (JAK1) by the A. pyrethrum root extract for the treatment of vitiligo pathology: Design, molecular docking, ADME-Tox, MD simulation, and in-silico investigation. Comput. Biol. Med., 179, 108816.
[35] El Alaouy M. A., Alaqarbeh M., Ouabane M., Sbai A., Lakhlifi T., and Bouachrine M. (2025) Computational study of potential MAO-B inhibitors based on 4-(3-nitrophenyl)thiazol-2-ylhydrazone. Turkish Comput. Theor. Chem., 9 (1) 129–156.
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