All-atoms MD simulations study of newly designed ciprofloxacin derivatives as potential bacterial DHPS and DNA gyrase inhibitors
Chita Ranjan Sahoo, Madhusmita Rout, Sudhir Kumar Paidesetty, Budheswar Dehury, Debdutta Bhattacharya, Sanghamitra Pati · 2026
Read All-atoms MD simulations study of newly designed ciprofloxacin derivatives as potential bacterial DHPS and DNA gyrase inhibitors by Chita Ranjan Sahoo, Madhusmita Rout, Sudhir Kumar Paidesetty, Budheswar Dehury, Debdutta Bhattacharya, Sanghamitra Pati (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13582570.txt.
Description
Chita Ranjan Sahoo and co-authors design hybrid antibiotics in the computer before any bench work, in a 2026 paper. Ciprofloxacin overuse has bred resistant bacteria, and new antibiotics are scarce. Uropathogenic Escherichia coli, a top cause of urinary infections, increasingly shrugs off whole drug families.
The team fused ciprofloxacin with a sulfonamide into fifteen hybrid molecules, keeping both parents' weapons: one half jams DNA gyrase, the other blocks the folate pathway's DHPS enzyme. Docking and all-atom molecular dynamics simulations then graded how tightly each hybrid grips both targets and how stably it sits there. Dual-target designs, if the simulations hold up in the lab, could slow resistance by forcing bacteria to beat two mechanisms at once.
Catalog record
| CREATOR | Chita Ranjan Sahoo, Madhusmita Rout, Sudhir Kumar Paidesetty, Budheswar Dehury, Debdutta Bhattacharya, Sanghamitra Pati |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 36 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |