Pharmaceuticals
Physicochemical, Predicted ADME, and Structural Positioning of Azelaic Acid Within an Endocrine Oncology Reference Framework
By Jurj ED, Voicu A, Colibășanu D and 3 others.
Abstract
Background
Azelaic acid, an established dermatologic dicarboxylic acid, was previously nominated as an unusual anticancer repurposing candidate. However, it remains unclear whether physicochemical properties, predicted ADME, or structural proximity to established endocrine anticancer drugs support this hypothesis. This study positioned azelaic acid relative to a clinically anchored endocrine anticancer reference panel using reference-defined space based on physicochemical and predicted ADME descriptors and two-dimensional structural similarity analyses.
Methods
Sixteen clinically used endocrine anticancer drugs defined the reference set, with finasteride and dutasteride included as mechanistic comparators. SwissADME descriptors were screened for redundancy, standardized, and analyzed by principal component analysis and Euclidean nearest neighbor distances. Robustness was assessed by leave-one-reference-out, bootstrap, and WLOGP sensitivity analyses. Structural similarity was evaluated independently using Morgan fingerprints and Tanimoto coefficients.