In silico evaluation of anti-inflammatory flavonoids from Marrubium vulgare L.: DFT reactivity, Molecular Docking with COX isozymes, Molecular Dynamic simulation and toxicity prediction

Theoretical Chemistry Accounts 2026 Open access

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Authors: Fatima Kadri, Sofiane Benmetir, Mohammed Arab Ait Tayeb, Khadidja Smail, Fatima Zohra Fadel, Karim Ouadah, Noureddine Tchouar, Jesus Vicente de Julián‐Ortiz
DOI: 10.1007/s00214-026-03300-1
Cited by: 1
References: 38

Fields of Study & Subjects

Computational Drug Discovery Methods Phytochemistry and Biological Activities Pharmacological Effects of Natural Compounds

Publication details

Journal / source
Theoretical Chemistry Accounts
Publisher
Springer Science and Business Media LLC
Volume
145
Issue
6
Publication date
20 May 2026
Language
EN