Large-Scale Chemical Space Exploration Identifies DE19725241 as a Candidate Fat Mass and Obesity-Associated Protein-Targeting Compound with Selective Activity in Pancreatic Cancer Cells
Announcing a new article publication in BIO Integration. Fat mass and obesity-associated protein (FTO), an epitranscriptomic regulator, has been implicated in cancer progression and immune regulation but the therapeutic relevance in pancreatic cancer is unclear.
TCGA and GTEx transcriptomic datasets were analyzed to evaluate FTO expression and prognostic associations in pancreatic cancer. Candidate FTO-targeting compounds were identified by active learning-assisted virtual screening of > 22 million compounds. The lead candidate, DE19725241, was further assessed by binding pose metadynamics, molecular dynamics simulations in multiple environments, MM/GBSA calculations, and in vitro testing in three pancreatic cancer cell lines and one normal pancreatic epithelial cell line.
FTO was overexpressed in pancreatic tumors and associated with poorer overall survival. DE19725241 showed favorable predicted interactions with FTO, particularly with ARG-96, TYR-108, and GLU-234, and exhibited moderate but selective antiproliferative activity in pancreatic cancer cells.
DE19725241 represents a potential early-stage scaffold for developing FTO-targeted strategies in pancreatic cancer.
Read more: https://www.scienceopen.com/hosted-document?doi=10.15212/bioi-2025-0225
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ISSN 2712-0074
eISSN 2712-0082
Chengjie Xu, Zhikang Cai and Donglin Wang et al. Large-Scale Chemical Space Exploration Identifies DE19725241 as a Candidate Fat Mass and Obesity-Associated Protein-Targeting Compound with Selective Activity in Pancreatic Cancer Cells. BIOI. 2026. Vol. 7(1). DOI: 10.15212/bioi-2025-022
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