International Journal of Drug Delivery Technology
Volume 14, Issue 2

Repurposing Existing FDA-Approved Medications by Virtual Screening for Combatting Pseudomonas aeruginosa Infections

Vaibhavkumar Jagtap1, Nayana Baste2, Manoj Shinde3*, Jayprakash Suryawanshi4

1Gangamai College of Pharmacy, Nagaon, Dhule, Affiliated to Kavayitri Bahinabai Chaudhari North Maharashtra University, Jalgaon, Maharashtra, India.

2S. S. D. J. College of Pharmacy, Chandwad, Affiliated to Savitribai Phule Pune University, Pune, Maharashtra, India.

3Satara College of Pharmacy, Satara, Affiliated to Dr. Babasaheb Ambedkar Technological University, Lonere, Maharashtra, India.

4N. N. Sattha College of Pharmacy, Ahmednagar, Affiliated to Dr. Babasaheb Ambedkar Technological University, Lonere, Raigad, Maharashtra, India. 

Received: 18th January, 2024; Revised: 20th March, 2024; Accepted: 10th May, 2024; Available Online: 25th June, 2024 

ABSTRACT

Pseudomonas aeruginosa, a notorious pathogen, poses significant challenges due to its resistance to multiple antibiotics. This study aims to identify potential FDA-approved drugs that could be repurposed to combat P. aeruginosa infections through virtual screening. The target protein, DNA gyrase B 24kDa ATPase subdomain (PDB ID: 7PTF), was refined using PDB- REDO, improving geometric parameters despite a slight increase in R and R-free values. The virtual screening revealed several promising candidates with high binding affinities, including acetyldigitoxin (-9.9), digoxin (-9.5), digitoxin (-9.4), posaconazole (-9.3), venetoclax (-8.8), and itraconazole (-8.7). These top hits, primarily comprising cardiac glycosides and antifungal agents, exhibited large molecular weights, numerous hydrogen bond donors and acceptors, and significant molecular flexibility. The findings suggest potential repurposing opportunities for these drugs in treating P. aeruginosa infections, warranting further in-vitro and in-vivo investigations to validate their antimicrobial efficacy.

Keywords: Pseudomonas aeruginosa, FDA-approved drugs, Virtual screening, DNA gyrase, PDB-REDO, Drug repurposing, Antimicrobial resistance, Cardiac glycosides, Antifungal agents, Molecular docking.

International Journal of Drug Delivery Technology (2024); DOI: 10.25258/ijddt.14.2.64

How to cite this article: Jagtap VK, Baste N, Shinde M, Suryawanshi J. Repurposing Existing FDA-Approved Medications by Virtual Screening for Combatting Pseudomonas aeruginosa Infections. International Journal of Drug Delivery Technology. 2024;14(2):1032-1038.

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