Pharmacogenomic and in silico identification of isoform-selective AKT inhibitors from Pithecellobium dulce for precision cancer therapy

Key Points

Phytochemicals from Pithecellobium dulce reveal new isoform-selective inhibitors for AKT variants.
Key findings include oleanolic acid and rutin targeting AKT1 and AKT2 respectively.
Integrating pharmacogenomic profiling with molecular simulations informs selective targeting strategies.
This work supports the development of isoform-guided therapies, though further experimental validation is necessary.

Abstract

This study demonstrates that integrating pharmacogenomic profiling with multiscale molecular simulations can reveal isoform-specific vulnerabilities within the AKT signaling axis. Phytochemicals derived from Pithecellobium dulce, particularly oleanolic acid and rutin, emerge as promising selective modulators of AKT1 and AKT2, respectively. These findings provide a mechanistic and structural foundation for the development of isoform-guided AKT-targeted therapies and support further experimental validation toward precision oncology applications.

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