Probing breast cancer and prostate cancer bone metastasis via computations

Breast and prostate cancers are among the most common and impactful cancers globally. One in eight women and one in seven men will be diagnosed with these cancers in their lifetime. Over one million people die annually from these cancers, primarily due to metastasis, where cancer cells spread to other organs. Both cancers often metastasize to bone, where no cure exists. We have developed an innovative nanoclay-based in vitro models for breast and prostate cancer bone metastasis using a bioreactor we invented. We use a simulation-based materials design approach for these models and the bioreactor. Additionally, we conduct steered molecular dynamics simulations of critical cellular proteins actin, integrin, and E-cadherin to understand cancer's mechanobiology during bone metastasis. These simulations reveal the role of integrin and mechanisms underlying human bone marrow mesenchymal stem cell differentiation, leading to bone tissue regeneration on nanoclay scaffolds. Using principal component analysis of Raman data and novel cluster analysis, we identify spectral biomarkers of cancer progression at the bone metastasis site and image cellular proteins in tumors. These simulations have uncovered fundamental mechanisms of cancer progression that could inform strategies for a cure.