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From Chemistry Towards Technology Step-By-Step
Journals / From Chemistry Towards Technology Step-By-Step / Volume 7 Issue 1 / In silico profiling of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole derivatives: prediction of cytotoxic properties and ADME profile
UDC
615.015.11

IN SILICO PROFILING OF 3,4-DIHYDRO-1H-[1,4]OXAZINO[4,3-A]BENZIMIDAZOLE DERIVATIVES: PREDICTION OF CYTOTOXIC PROPERTIES AND ADME PROFILE In silico profiling of 3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole derivatives: prediction of cytotoxic properties and ADME profile

Published in From Chemistry Towards Technology Step-By-Step · Pages 164–172 · Rubric: Scientific articles
DOI: https://doi.org/10.52957/2782-1900-2026-7-1-164-172
Received: 28.01.2026 Accepted: 05.03.2026 Published: 02.04.2026 Language of publication: ENG
Authors
YU
Yuliya Aleksandrova
MA
Maria Kucherenko
IN
Inna Shagina
LU
Luisa Savina
RO
Roman Begunov
AL
Alla Zubishina
MA
Margarita Neganova
ABSTRACT
Previously, we synthesised a series of 3,4-dihydro-1H-oxazino[4,3-a]benzimidazole derivatives by functionalising a benzimidazole derivative with an annulated morpholine ring in an SEAr reaction. Some compounds were not previously described in the literature. To assess their potential as pharmaceutical substances, the authors conducted an in silico analysis of the cytotoxic profile and pharmacokinetic parameters. Predicted cytotoxicity revealed a high probability of toxic effects on the nervous and respiratory systems for compounds with toxicity classes II to IV and LD50 in the range of 10-1500 mg/kg. The data obtained suggest a potential antitumour effect of the compounds against gliomas and lung cancer. Analysis of the ADME profile of the compounds showed that all molecules comply with Lipinski's rule. Therefore, further investigation of their antitumour potential in in vitro studies is prospective.
KEYWORDS
condensed benzimidazole derivatives, morpholine ring, prediction of cytotoxic profile, pharmaceutical activity, assessment of pharmacokinetic parameters
Funding
The research was performed by Yaroslavl State Medical University, a federal state budgetary educational institution of higher education under the Ministry of Health of the Russian Federation as part of a state assignment for scientific research and development for 2025. The topic of the research is: ‘Development of new drugs for targeted chemotherapy of oncological diseases based on condensed benzimidazole derivatives with a nodal nitrogen atom.’
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