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In Silico, in vitro, and in vivo studies of a 2-substituted quinazolin-4(3H)-one in T-cell acute lymphoblastic leukemia

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Autor(es):
Antoniolli, Giorgio ; Franchi Junior, Gilberto Carlos ; Lima, Keli ; Lopes, Rayssa De Mello ; Guimaraes-Barbosa, Euzebio ; Machado-Neto, Joao Agostinho ; Lima, Carmen Silvia Passos ; Rodrigues, Tiago ; Coelho, Fernando
Número total de Autores: 9
Tipo de documento: Artigo Científico
Fonte: Toxicology and Applied Pharmacology; v. 507, p. 11-pg., 2026-02-01.
Resumo

This study reports the synthesis, physicochemical characterization, and preliminary pharmacological evaluation of a novel 2-substituted quinazolin-4(3H)-one, Qona11. The compound was synthesized from 2-aminobenzamide and 1H-benzo[d]imidazole-2-carbaldehyde in dimethyl sulfoxide with a 55 % yield, in a catalyst-free, atom-efficient process that adheres to Green Chemistry principles. Structural confirmation was achieved through IR (1667 cm(-1), carbonyl), 1H NMR (13.50 and 12.50 ppm, NH protons), and 13C NMR (161.17 ppm, carbonyl carbon). In silico analysis suggested Qona11 possesses favorable oral bioavailability, high intestinal absorption, limited CYP450 inhibition, and predicted blood-brain barrier permeability. Toxicity predictions highlighted potential hepatotoxicity, neurotoxicity, and respiratory toxicity, while no significant risks for cardiotoxicity, carcinogenicity, immunotoxicity, or cytotoxicity were found. Comparative analysis with idelalisib revealed similar toxicity profiles to Qona11, distinct from vincristine. Biological evaluation in acute leukemia models demonstrated concentration-and time-dependent cytotoxicity, with Jurkat T-ALL cells being more sensitive (IC50 2.3 mu M) than NB4 APL cells (IC50 12.7 mu M). Flow cytometry confirmed apoptosis induction in Jurkat cells via mitochondrial permeabilization and caspase 3 activation. In vivo studies in NOD/SCID mice bearing Jurkat xenografts showed that Qona11 (100 mg.kg(-1)) was well tolerated with no systemic toxicity, although it did not inhibit leukemia cell proliferation in immune-independent models. Overall, Qona11 exhibits promising anticancer activity and low systemic toxicity, warranting further preclinical investigation in solid tumor models and combination therapies. (AU)

Processo FAPESP: 21/11606-3 - Investigação dos efeitos antineoplásicos de novos inibidores de PIP4K2 e HDAC em neoplasias hematológicas
Beneficiário:João Agostinho Machado Neto
Modalidade de apoio: Auxílio à Pesquisa - Regular
Processo FAPESP: 21/10265-8 - Centro de Inovação Teranóstica em Câncer (CancerThera)
Beneficiário:Carmino Antonio de Souza
Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
Processo FAPESP: 23/18007-3 - Estratégias para a Síntese de Heterociclos Estruralmente Complexos e Avaliação das Potenciais Atividades Biológicas
Beneficiário:Fernando Antonio Santos Coelho
Modalidade de apoio: Auxílio à Pesquisa - Regular
Processo FAPESP: 21/14650-3 - Trocador sódio-cálcio (NCX): papel na homeostase de cálcio, metabolismo energético e proliferação tumoral
Beneficiário:Tiago Rodrigues
Modalidade de apoio: Auxílio à Pesquisa - Regular
Processo FAPESP: 19/23864-7 - Análise compreensiva de dados genômicos para identificação e validação de novos alvos terapêuticos envolvidos na regulação de citoesqueleto celular em Leucemias agudas
Beneficiário:João Agostinho Machado Neto
Modalidade de apoio: Auxílio à Pesquisa - Regular