Year: 2025
Type: article
Abstract: Traditional drugs fail to treat bacterial infections due to the increasing development of resistance in bacteria toward the available antibiotics. Due to the high development costs and time-consuming process of new drug discovery, reprofiling of old drugs is seeking more attention with potentially lower risk of failure when taken to clinical trials. In this research article, we screened the 2588 FDA-approved drugs retrieved from Drug Bank using the in-house built NN-QSAR model and pharmacophore model. Both models were trained on the analogs of Ciprofloxacin (inhibitor of DNA Gyrase) and are known to exhibit high sensitivity and specificity. The 185 drugs screened from both models were docked against E. coli DNA gyrase, a known fluoroquinolone target. Finally, 30 drugs were screened from this 3-step approach exhibiting higher affinity towards DNA gyrase than Ciprofloxacin (standard drug). Further manual analysis of these 30 drugs made us reject certain drugs to be selected for repurposing as those are either just contrasting agents with severe side effects or are already known to possess antibacterial activity. Hence, through this study, we suggest 9 FDA-approved drugs that are either used for treating viral diseases, hypertension, or conditions like Alzheimer’s and Benign prostatic hyperplasia as potential DNA gyrase inhibitors.
Institution: Maharshi Dayanand University
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4409303363