ORIGINAL RESEARCH article
Front. Chem.
Sec. Medicinal and Pharmaceutical Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1590593
This article is part of the Research TopicNatural and Artificially-Engineered Medicines: Design, Characterization and Diseases ManagementView all 7 articles
In silico design of novel dihydropteridone derivatives with oxadiazoles as potent inhibitors of MCF-7 breast cancer cells
Provisionally accepted
Mourad Aloui1*
Mohamed El fadili1*
Mohammed Er-rajy1
somdutt mujwar2
Hatem A abuelizz3sara er-rahmani4menana elhalaoui1- 1Sidi Mohamed Ben Abdellah University, Fes, Morocco
- 2Chitkara University, Chandigarh, Punjab, India
- 3King Saud University, Riyadh, Riyadh, Saudi Arabia
- 4di Chimica university di torino, italy, Italy
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Pharmaceutical treatment protocols or combination therapies based on chemical compounds make it possible to target cancer cells, which can be complicated by several factors, including their resistance to bioactive compounds and the potential for drugs to damage certain healthy cells. This project was designed to assess the structural relationship between new dihydropteridone-derived compounds bearing an oxadiazole moiety and their corresponding cytotoxicity against breast cancer, using computational chemistry tools. The aim of this research is to better understand how compound properties influence their activity and to understand the underlying mechanisms, which could then be integrated into the anticancer drug design process with a view to recommending new optimized compounds likely to have the desired activity. The results show that the predicted molecules possess enhanced selective cytotoxic inhibitory activity against breast cancer cells (MCF-7). Guided by these analyses, we designed five novel dihydropteridone derivatives incorporating an oxadiazole moiety. These compounds exhibited favorable interactions with key breast cancer-related proteins, demonstrated enhanced dynamic stability within their binding sites, and adhered to established drug-likeness principles. Importantly, these compounds displayed promising oral absorption (88%) in preliminary assessments and exhibited no significant toxicity. These findings suggest that these novel dihydropteridone-oxadiazole derivatives warrant further investigation as potential multifunctional agents for the treatment of breast cancer cells (MCF-7).
Keywords: QSAR, novel dihydropteridone derivatives, molecular docking, Oxadiazole, molecular dynamics, ADMET propriety, MCF-7, breast cancer cells
Received: 09 Mar 2025; Accepted: 07 Jul 2025.
Copyright: © 2025 Aloui, El fadili, Er-rajy, mujwar, abuelizz, er-rahmani and elhalaoui. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence:
Mourad Aloui, Sidi Mohamed Ben Abdellah University, Fes, Morocco
Mohamed El fadili, Sidi Mohamed Ben Abdellah University, Fes, Morocco
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