October 2, 2025Open Access

A Computational Framework for the Design and Development of Isoform Selective PI3Kα inhibitors as Novel Anticancer Agents

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A computational framework develops selective pi3kα inhibitors as novel anticancer agents, suggesting improved safety and efficacy.

Novel pi3kα inhibitors demonstrate selective inhibition, improving efficacy and safety profiles.
3D-QSAR and molecular dynamics studies reveal new structural features critical for pi3kα selectivity.
The CADD framework integrates both ligand-based and structure-based methodologies for drug design.
New chemotypes targeting pi3kα hinge region established a foundation for targeted anticancer therapies.

Jovanović et al. (2025) studied this question.

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