PAPER PUBLISHED - From Computer Models to the Lab: Searching for Better Ways to Target Cancer Mutations

Paper published in "Scientific Reports": "Targeted design, synthesis, molecular dynamics, ADME and in –vitro anticancer assessment of oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids as potential BRAFV600E inhibitors"

Jan 12th 2026

PAPER PUBLISHED - From Computer Models to the Lab: Searching for Better Ways to Target Cancer Mutations

An international team of scientists, among which is our Jurica Novak, PhD, has developed and tested nine new small molecules under laboratory conditions that could, in the future, contribute to the development of new therapies for tumors associated with the BRAF V600E genetic mutation. This mutation, common in melanoma and certain types of thyroid cancer, causes the protein responsible for controlling cell growth to remain permanently “switched on,” driving uncontrolled division and growth of tumor cells.

In this study, researchers combined advanced computational approaches with classical laboratory experiments. First, using computational modeling, they assessed how the new molecules might bind to the target protein and reduce its activity. The key simulations were carried out at the Center for Informatics and Computing of the Ruđer Bošković Institute, using the national supercomputer Supek, which enables detailed insight into molecular behavior at the atomic level.

Following the computational analysis, the molecules were synthesized and tested in the laboratory. Two compounds stood out in particular, as they strongly reduced the activity of the mutated protein, with effects comparable to an existing drug already used in therapy. Additional experiments also showed that these compounds could slow the growth of tumor cells in cell culture models.

Although this research is still at a very early stage and far from clinical application, the findings are important. Tumor cells often develop resistance to existing drugs over time, making the continuous search for new therapeutic candidates essential in the fight against cancer. Each new molecule that demonstrates potential in laboratory studies expands the knowledge base and the range of possibilities for developing more effective and longer-lasting therapies in the future.

The results of the study were published in the scientific journal Scientific Reports, part of the Nature publishing group.

Read the whole article: https://doi.org/10.1038/s41598-025-18835-9

Or read a summary: https://cir.irb.hr/news/from-computer-models-to-the-lab%3A-searching-for-better-ways-to-target-cancer-mutations

Scientific Paper

Targeted design, synthesis, molecular dynamics, ADME and in –vitro anticancer assessment of oxo-tetrahydro-pyrimidin-benzenesulfonamide hybrids as potential BRAFV600E inhibitors

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PAPER PUBLISHED - From Computer Models to the Lab: Searching for Better Ways to Target Cancer Mutations

Scientific Paper

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PAPER PUBLISHED - From Computer Models to the Lab: Searching for Better Ways to Target Cancer Mutations

Scientific Paper

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