Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach.

ABSTRACT: The bacterial cell division protein FtsZ, a crucial GTPase, plays a vital role in the formation of the contractile Z-ring, which is essential for bacterial cytokinesis. Consequently, inhibiting FtsZ could prevent the formation of proto-filaments and interfere with the cell division machinery. The remarkable conservation of FtsZ across diverse bacterial species makes it a promising drug target for combating drug resistance. In the present study, 1072 berberine analogues were screened for favorable pharmacokinetic properties. A total of 60 compounds that fulfilled the drug-likeliness criteria and were found to be non-toxic were selected for virtual screening against Escherichia coli FtsZ protein (PDB ID: 8GZY). Molecular docking revealed a strong binding affinity of ZINC000524729297 (- 8.73 

SUBMITTER: Roy A 

PROVIDER: S-EPMC12033256 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature