International Journal of Drug Delivery Technology
Volume 14, Issue 1

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

Siddartha Bethi1, Vinod Wagh2, Shital Bidkar3, Mahesh Thorat4, Nitinchandra Patil5*

1Shree P.E. (Tatya) Patil Institute of Pharmacy, Jalgaon, Affiliated to Dr. Babasaheb Ambedkar Technological University, Raigad, Maharashtra, India.

2Gangamai College of Pharmacy, Nagaon, Dhule, Affiliated to Kavayitri Bahinabai Chaudhari North Maharashtra University, Jalgaon, Maharashtra, India.

3Sharadchandra Pawar College of Pharmacy, Otur, Affiliated to Savitribai Phule Pune University, Pune, Maharashtra, India.

4Womens College of Pharmacy, Peth Vadgaon, Dist. Kolhapur, Affiliated to Dr. Babasaheb Ambedkar Technological University, Lonere, Dist. Raigad, Maharashtra, India.

5Shri Gulabrao Deokar Institute of Pharmacy and Research Center, Jalgaon, Affiliated to MSBTE, Mumbai, Maharashtra, India.

Received: 16th July, 2023; Revised: 21st January, 2024; Accepted: 16th March, 2024; Available Online: 25th March, 2024

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.

Keywords: Abiraterone, Breast cancer, Drug repurposing, Anticancer, Transcriptomic Similarity. International Journal of Drug Delivery Technology (2024); DOI: 10.25258/ijddt.14.1.41

How to cite this article: Bethi S, Wagh V, Bidkar S, Thorat M, Patil N. 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. International Journal of Drug Delivery Technology. 2024;14(1):285-292.

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