In silico study of moxifloxacin derivatives with possible antibacterial activity against a resistant form of DNA gyrase from Porphyromonas gingivalis
We performed a homology modeling of the structure of a non-mutated and mutated Ser83→
Phe DNA gyrase of Porphyromonas gingivalis. The model presented structural features
conserved in type II topoisomerase proteins. We designed and evaluated in silico structural
modifications to the core of Moxifloxacin by molecular docking, predicted toxicity and steered
molecular dynamics simulations (SMD). Our results suggest that 8D derivative of
Moxifloxacin could present a strong inhibitory activity in Porphyromonas gingivalis bacteria …
Phe DNA gyrase of Porphyromonas gingivalis. The model presented structural features
conserved in type II topoisomerase proteins. We designed and evaluated in silico structural
modifications to the core of Moxifloxacin by molecular docking, predicted toxicity and steered
molecular dynamics simulations (SMD). Our results suggest that 8D derivative of
Moxifloxacin could present a strong inhibitory activity in Porphyromonas gingivalis bacteria …
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