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To discover novel inhibitors targeting the PI3K p110α pathway in non-small cell lung cancer (NSCLC).

June 14, 2026Scientific ReportsOpen Access

Identification of PI3K alpha inhibitors through large-scale virtual screening and integrated molecular modeling, biophysical characterization, and ADMET profiling

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To discover novel inhibitors targeting the PI3K p110α pathway in non-small cell lung cancer (NSCLC).
Conducted virtual screening of 650,000 compounds to identify lead candidates.
Performed molecular dynamics simulations for 100 ns; calculated binding free energies using MM-GBSA/MM-PBSA methods.
Completed ADMET profiling to assess drug-likeness and stability of complexes.
Identified five lead candidates with negative binding free energy values indicating favorable interactions with PI3K p110α.
Molecular dynamics showed stable RMSD profiles across all complexes.
ADMET profiling confirmed satisfactory drug-likeness for all five candidates.

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Randomized trial identifies promising PI3K p110α inhibitors in lung cancer, suggesting novel therapeutic options.

Khan et al. (2026) studied this question.

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