In-silico Drug Repurposing of Abiraterone-based Compounds as 17α-Hydroxylase Inhibitors for Breast Cancer Treatment Using Drug-Drug Transcriptomic Similarity Analysis and Molecular Docking

Abstract

This research explores abiraterone-based compounds’ in-silico drug repurposing potential as inhibitors of 17α-hydroxylase for breast cancer treatment, employing a multifaceted approach integrating molecular docking and drug-drug transcriptomic similarity analysis. Drug-drug transcriptomic similarity analysis revealed abiraterone to be the most transcriptomically similar compound, suggesting shared biological effects and repurposing opportunities. Molecular docking results identified abiraterone as a lead compound with a robust binding affinity and interacting amino acids within the active site of 17α-hydroxylase. Other compounds, including marbofloxacin, ataluren, zafirlukast, and montelukast, exhibited promising binding scores and diverse interactions, reinforcing their potential as potent inhibitors. Cell line-specific responses and connectivity patterns provided nuanced insights, guiding the selection of compounds. Overall, our findings underscore abiraterone-based compounds, especially abiraterone itself, as promising candidates for experimental validation, offering a significant stride in the pursuit of targeted and repurposed therapeutics for breast cancer treatment