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October 12, 2025Open Access

In Silico Evaluation of Anti-Inflammatory Flavonoids from Marrubium vulgare L.: DFT Reactivity, Molecular Docking with COX Isozymes, Molecular Dynamic Simulation and Toxicity Prediction

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Authors

FKFatima KadriSBSofiane BenmetirMTMohammed Arab Ait Tayeb

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Overview

Evaluation of flavonoids' binding affinities with COX isozymes in silico, suggesting plant-based therapeutic potential.

Key Points

  • Rhoifolin showed the highest binding affinities of −10.6 kcal/mol for COX-1 and −10.1 kcal/mol for COX-2, outperforming traditional NSAIDs.
  • Four flavonoids exhibited strong binding interactions with COX-1 and COX-2, indicating their potential as safer anti-inflammatory alternatives.
  • Molecular dynamics simulations confirmed the stability of interactions, underscoring Rhoifolin's promising therapeutic efficacy.
  • The findings highlight the importance of exploring natural compounds like those from Marrubium vulgare as alternatives to conventional drugs.

Cite This Study

Kadri et al. (2025) studied this question.

synapsesocial.com/papers/68eb8fe250220ac955d94c0ehttps://doi.org/10.21203/rs.3.rs-7601276/v1
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