ArticleScientific reports2025
Unveiling Berberine analogues as potential inhibitors of Escherichia coli FtsZ through machine learning molecular docking and molecular dynamics approach.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed.
- Berberine as a Promising Antifungal Agent: Insights into Molecular Mechanisms and Therapeutic Potential.ACS omega · 2026Review
- Immunopharmacological and structural design of a polyprotein based multi epitope vaccine against Powassan virus.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Immunoinformatics-guided design of a conserved multi-epitope vaccine candidate against pathogenic human coronaviruses.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Identification of novel therapeutic targets for ovarian hypofunction through hormonal pathway regulation.BMC biotechnology · 2026Article
- In-silico screening of marine fungal metabolites identifies potential FtsZ inhibitors against MDR-tuberculosis through docking and molecular dynamics analysis.Scientific reports · 2026Article
- An integrated subtractive genomics and immunoinformatics approach for designing a universal multi-epitope vaccine againstFrontiers in bioinformatics · 2026Article
- Integrated machine learning, molecular dynamics, and density functional theory approaches for identifying potential inhibitor targeting TEM 𝛽-lactamase inFrontiers in bioinformatics · 2026Article
- Protein-Protein Interactions as Promising Molecular Targets for Novel Antimicrobials Aimed at Gram-Negative Bacteria.International journal of molecular sciences · 2025Review
- Machine learning-based virtual screening and density functional theory characterisation of natural inhibitors targeting mutant PBP2x in Streptococcus pneumoniae.Scientific reports · 2025Article
- Integrated machine learning, molecular dynamics, and DFT-based approach to elucidate the inhibitory effect of Ciprofloxacin analogues against fluoroquinolone-resistant Salmonella Typhi.Archives of microbiology · 2025Article
- Bactericidal Activities of Nanoemulsion ContainingAntibiotics (Basel, Switzerland) · 2025Article
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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 kcal/mol) and ZINC000604405393 (and - 8.55 kcal/mol) with FtsZ by strong intermolecular hydrogen bonds and hydrophobic interactions. Subsequently, the docking profiles were validated through a 500 ns MD simulation and MMPBSA analysis of the FtsZ-ligand complexes. The analysis revealed the FtsZ- ZINC524729297 and FtsZ-ZINC000604405393 complexes had the lowest root-mean-square deviation with lowest binding energy and enhanced conformational stability in a dynamic environment. These findings suggest that ZINC524729297 and ZINC000604405393 are the potent lead compound that targets FtsZ and requires further experimental validation.
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