In silico screening of protein-binding peptides with an application to developing peptide inhibitors against antibiotic resistance
Xianjin Xu, Wei-Ling Kao, Allison Wang, Hsin-Jou Lee, Rui Duan, Hannah Holmes, Fabio Gallazzi, Juan Ji, Hongmin Sun, Xiao Heng, Xiaoqin Zou, Lydia Kavraki · 2024
Read In silico screening of protein-binding peptides with an application to developing peptide inhibitors against antibiotic resistance by Xianjin Xu, Wei-Ling Kao, Allison Wang, Hsin-Jou Lee, Rui Duan, Hannah Holmes, Fabio Gallazzi, Juan Ji, Hongmin Sun, Xiao Heng, Xiaoqin Zou, Lydia Kavraki (2024) 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-11630551.txt.
Description
Peptide drugs are selective and gentle, but screening them by computer has lagged because peptides bend so freely. Xianjin Xu and co-authors present in 2024 a screening method that docks peptides to a protein target. The method borrows a shortcut from protein folding: fragments at conserved surfaces often bind in the shape they already hold. That insight shrinks the search space and the computing bill.
They aimed the tool at TEM-1, an enzyme behind antibiotic resistance in common bacteria. Of the top ten candidate peptides, one, TF7, blocked the enzyme at low concentration in the lab. The software is free, and the team hopes it speeds peptide drug hunts.
Catalog record
| CREATOR | Xianjin Xu, Wei-Ling Kao, Allison Wang, Hsin-Jou Lee, Rui Duan, Hannah Holmes, Fabio Gallazzi, Juan Ji, Hongmin Sun, Xiao Heng, Xiaoqin Zou, Lydia Kavraki |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 48 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |