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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

New Quinazolin-4(3H)-one Derivatives as Potential Antitumoral Compounds: Synthesis, In Vitro Cytotoxicity Against the HepG2 Cell Line, and In Silico VEGFR-2 Targeting-Based Studies

by
Raluca Pele
1,
Gabriel Marc
2,
Brîndușa Tiperciuc
1,*,
Ioana Ionuț
1,
Anca Stana
1,
Cristina Moldovan
1,
Corina Tatomir
3,
Oana Maria Dragostin
4,
Adrian Pîrnău
5,
Laurian Vlase
6,
Daniel Ungureanu
1 and
Ovidiu Oniga
1
1
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, “Iuliu Hațieganu” University of Medicine and Pharmacy, 41 Victor Babeș Street, 400012 Cluj-Napoca, Romania
2
Department of Organic Chemistry, Faculty of Pharmacy, “Iuliu Hațieganu” University of Medicine and Pharmacy, 41 Victor Babeș Street, 400012 Cluj-Napoca, Romania
3
Department of Radiobiology and Tumor Biology, “Prof. Dr. Ion Chiricuță” Oncology Institute, 34-36 Republicii Street, 400015 Cluj-Napoca, Romania
4
Research Centre in the Medical-Pharmaceutical Field, Faculty of Medicine and Pharmacy, “Dunărea de Jos” University of Galați, 47 Domneasca Street, 800008 Galați, Romania
5
National Institute for Research and Development of Isotopic and Molecular Technologies, 67-103 Donath Street, 400293 Cluj-Napoca, Romania
6
Department of Pharmaceutical Technology and Biopharmaceutics, “Iuliu Hațieganu” University of Medicine and Pharmacy, 41 Victor Babeș Street, 400012 Cluj-Napoca, Romania
*
Author to whom correspondence should be addressed.
Molecules 2025, 30(24), 4719; https://doi.org/10.3390/molecules30244719
Submission received: 31 October 2025 / Revised: 26 November 2025 / Accepted: 4 December 2025 / Published: 9 December 2025
(This article belongs to the Special Issue Synthesis of Bioactive Compounds, 3rd Edition)
Versions Notes

Abstract

Three new 2,3-disubstituted quinazolin-4(3H)-one derivatives (5a–c) were synthesized by the nucleophilic S-alkylation of 2-mercaptoquinazolin-4(3H)-one derivatives (3a–c) with 5-(2-bromoacetyl)-2-hydroxybenzamide (4) in alkaline conditions. The final compounds were characterized by recording the IR, MS, 1H-NMR, and 13C-NMR spectra. The new synthesized compounds 5a–c were evaluated in vitro for their cytotoxic activity using one normal cell line, human foreskin fibroblasts (BJ), and one cancerous cell line, derived from human hepatocellular carcinoma (HepG2). Sorafenib was used as a reference. The obtained results from the in vitro examination suggested that compound 5a had lower cytotoxic effects on the BJ cells than the positive standard, and compound 5b exhibited the strongest cytotoxic potential against the HepG2 cell line, being less effective compared to sorafenib. In order to evaluate their pharmacological profiles, the compounds were assessed in vitro and in silico by lipophilicity studies, targeted VEGFR-2 molecular docking, molecular dynamics, and MM-PBSA studies. Additionally, the electronic properties were evaluated by an in silico study of the HOMO and LUMO parameters. Compound 5b exhibited the most interesting pharmacological profile in comparison with the other compounds due to its bulkier substituent from position 3 of the quinazolinone core.
Keywords: quinazolin-4(3H)-one; HepG2 cell line; sorafenib; molecular docking; VEGFR-2 quinazolin-4(3H)-one; HepG2 cell line; sorafenib; molecular docking; VEGFR-2

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MDPI and ACS Style

Pele, R.; Marc, G.; Tiperciuc, B.; Ionuț, I.; Stana, A.; Moldovan, C.; Tatomir, C.; Dragostin, O.M.; Pîrnău, A.; Vlase, L.; et al. New Quinazolin-4(3H)-one Derivatives as Potential Antitumoral Compounds: Synthesis, In Vitro Cytotoxicity Against the HepG2 Cell Line, and In Silico VEGFR-2 Targeting-Based Studies. Molecules 2025, 30, 4719. https://doi.org/10.3390/molecules30244719

AMA Style

Pele R, Marc G, Tiperciuc B, Ionuț I, Stana A, Moldovan C, Tatomir C, Dragostin OM, Pîrnău A, Vlase L, et al. New Quinazolin-4(3H)-one Derivatives as Potential Antitumoral Compounds: Synthesis, In Vitro Cytotoxicity Against the HepG2 Cell Line, and In Silico VEGFR-2 Targeting-Based Studies. Molecules. 2025; 30(24):4719. https://doi.org/10.3390/molecules30244719

Chicago/Turabian Style

Pele, Raluca, Gabriel Marc, Brîndușa Tiperciuc, Ioana Ionuț, Anca Stana, Cristina Moldovan, Corina Tatomir, Oana Maria Dragostin, Adrian Pîrnău, Laurian Vlase, and et al. 2025. "New Quinazolin-4(3H)-one Derivatives as Potential Antitumoral Compounds: Synthesis, In Vitro Cytotoxicity Against the HepG2 Cell Line, and In Silico VEGFR-2 Targeting-Based Studies" Molecules 30, no. 24: 4719. https://doi.org/10.3390/molecules30244719

APA Style

Pele, R., Marc, G., Tiperciuc, B., Ionuț, I., Stana, A., Moldovan, C., Tatomir, C., Dragostin, O. M., Pîrnău, A., Vlase, L., Ungureanu, D., & Oniga, O. (2025). New Quinazolin-4(3H)-one Derivatives as Potential Antitumoral Compounds: Synthesis, In Vitro Cytotoxicity Against the HepG2 Cell Line, and In Silico VEGFR-2 Targeting-Based Studies. Molecules, 30(24), 4719. https://doi.org/10.3390/molecules30244719

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