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Updated: Jan 23, 2026

In Vitro and In Vivo Evaluation of Photocontrolled Biologically Active Compounds - Potential Drug Candidates for Cancer Photopharmacology
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α-Aminophosphonate and oxazaphosphinane compounds as potential cancer inhibitors: in vitro evaluation and

Abdeslem Bouzina1, Yousra Ouafa Bouone1, Mourad Boukachabia2

  • 1Laboratory of Applied Organic Chemistry, Bioorganic Chemistry Group, Department of Chemistry, Sciences Faculty, Badji Mokhtar Annaba University, Annaba, Algeria.

Future Medicinal Chemistry
|January 22, 2026
PubMed
Abstract

Insights

New anticancer agents, α-aminophosphonates and oxazaphosphinanes, show promise. Compounds 9b and 10c exhibit significant cytotoxic effects and favorable molecular interactions, identifying them as potential leads for cancer drug development.

Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacology

Background:

  • Anticancer drug discovery is crucial for combating cancer.
  • Novel chemical scaffolds are needed to overcome drug resistance and improve efficacy.
  • Understanding molecular interactions is key to designing targeted cancer therapies.

Purpose of the Study:

  • To synthesize and evaluate α-aminophosphonates and oxazaphosphinanes for anticancer activity.
  • To assess the cytotoxic effects of these compounds against various human cancer cell lines.
  • To investigate their molecular interactions with key cancer-related targets like ALK and CDK2.

Main Methods:

  • In vitro cytotoxicity assays against HCT116, A549, PC3, and MCF-7 cancer cell lines.
  • Determination of IC50 values to quantify compound potency.
  • Molecular docking, molecular dynamics (MD) simulations, and Density Functional Theory (DFT) calculations to analyze binding affinities, stability, and electronic properties.

Main Results:

  • Compounds exhibited moderate to good anticancer activity with IC50 values ranging from 28.8 to 242.0 µM.
  • Strong binding affinities were observed for anaplastic lymphoma kinase (ALK) and cyclin-dependent kinase 2 (CDK2).
  • Compounds 9b and 10c showed the most favorable activity, with stable interactions in MD simulations and distinct electronic profiles.

Conclusions:

  • Compounds 9b and 10c are identified as promising lead candidates for anticancer drug development.
  • The study highlights the potential of α-aminophosphonates and oxazaphosphinanes as novel anticancer agents.
  • Integrated experimental and computational approaches are effective for identifying potent drug candidates.
Keywords:
ALK and CDK2 bindingAnticancer activityDFT studyMD simulationultrasound irradiationα-aminophosphonate and oxazaphosphinane

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