What question did this study set out to answer?

To evaluate the antibacterial activity and binding interactions of pyrrolo[2,3-d]pyrimidine derivatives as inhibitors of DNA gyrase B.

December 9, 2025Journal of Biomolecular Structure and Dynamics

Molecular modelling and structure-activity relationship of pyrrolo2,3- d pyrimidine derivatives as potent DNA gyrase B inhibitors

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Authors

SMShivangi MakwanaSardar Vallabhbhai National Institute of Technology Surat AKAbhishek KumarIndian Institute of Science Education and Research Kolkata DRDhanji P. RajaniVeer Narmad South Gujarat University

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Implication

Molecular docking reveals strong binding of pyrrolo[2,3-d]pyrimidine derivatives to DNA gyrase B in E. coli and P. aeruginosa, suggesting optimization potential.

Key Points

To evaluate the antibacterial activity and binding interactions of pyrrolo[2,3-d]pyrimidine derivatives as inhibitors of DNA gyrase B.
Synthesis and characterization of pyrrolo[2,3-d]pyrimidine derivatives.
Assessment of antibacterial activity using MIC values against Escherichia coli and Pseudomonas aeruginosa.
Molecular docking to evaluate binding affinities and interactions.
MD simulation to analyze stability of complexes.
ADME profiling for oral bioavailability predictions.
Compounds 6e and 6h showed MIC values of 50 μg/mL against E. coli and P. aeruginosa.
Binding affinities for 6e and 6h were -4.7 and -5.1 kcal/mol, respectively.
ADME profiling indicated favorable oral bioavailability for derivatives.

Cite This Study

Makwana et al. (2025) studied this question.

synapsesocial.com/papers/69401d622d562116f28f8e95 https://doi.org/10.1080/07391102.2025.2597995

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Implication

Molecular docking reveals strong binding of pyrrolo[2,3-d]pyrimidine derivatives to DNA gyrase B in E. coli and P. aeruginosa, suggesting optimization potential.

Molecular modelling and structure-activity relationship of pyrrolo2,3- d pyrimidine derivatives as potent DNA gyrase B inhibitors

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Implication

Key Points

Cite This Study

Molecular modelling and structure-activity relationship of pyrrolo2,3- d pyrimidine derivatives as potent DNA gyrase B inhibitors

Discussion

Member takes

Implication

Key Points

Cite This Study

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