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Focused Structure-Based Virtual Screening Identifies Novel Inhibitors of SOS1.

Silvia Bonomo¹, Floriane Gibault¹, Sharan K Bagal²

¹Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Cambridge CB2 0AA, U.K.

ACS Medicinal Chemistry Letters

|October 15, 2025

Summary

This summary is machine-generated.

Researchers identified novel compounds that inhibit SOS1, a key regulator of KRAS. This finding offers a new strategy for targeting abnormal KRAS activation in cancers.

Keywords:

KRAS SOS1 inhibitors Virtual screening

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Area of Science:

Oncology
Molecular Biology
Drug Discovery

Background:

KRAS activation is regulated by SOS1, which catalyzes GTP-to-GDP turnover.
Abnormal KRAS activation drives several types of cancer.
Inhibiting the SOS1::KRAS interaction is a promising anti-cancer strategy.

Purpose of the Study:

To identify novel inhibitors of SOS1.
To develop binders of SOS1 into functional inhibitors.

Main Methods:

Virtual screening of the AstraZeneca compound collection.
Identification of compounds with Heavy Atom Count between 21 and 26.
Structure- and knowledge-based drug design.

Main Results:

Two novel and efficient binders of SOS1 were identified.
These binders met the minimal pharmacophoric requirements of known compounds.
The binders were developed into functional SOS1 inhibitors.

Conclusions:

Novel SOS1 inhibitors were discovered through virtual screening.
These inhibitors represent a potential therapeutic strategy for KRAS-driven malignancies.
Further development holds promise for cancer treatment.