ArticleFrontiers in bioinformatics2024
Molecular docking and molecular dynamic simulation studies to identify potential terpenes against Internalin A protein of
Article in Frontiers in bioinformatics, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Anticonvulsant Potential of the Essential Oil ofACS omega · 2026Article
- Article
- Discovery of Novel 1,3,4-oxadiazole-based Inhibitors Against Urease and Diabetes: Design, Synthesis, SAR, Biological, and Molecular Docking Screening.Medicinal chemistry (Shariqah (United Arab Emirates)) · 2026Article
- Protein language model-generated enzyme sequences exhibit high stability in molecular dynamics simulations.Frontiers in artificial intelligence · 2026Article
- Exploring the therapeutic potential of Kirkia tenuifolia Engl. stem bark extract and its bioactive compounds through experimental and computational approaches.Scientific reports · 2025Article
- Chemical Composition of Clove and Fennel Seed Essential Oils and a Comparison of TheirCurrent issues in molecular biology · 2025Article
- Lipophilic Extracts ofPharmaceuticals (Basel, Switzerland) · 2025Article
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Abstract
Introduction: Ever since the outbreak of listeriosis and other related illnesses caused by the dreadful pathogen Objectives and Methods: The main goal of this study is to comprehend the potential of terpenes, a major class of secondary metabolites in inhibiting one of the disease-causing protein Internalin A (InlA) of the pathogen via Results: The best binding affinity value of -9.5 kcal/mol was observed for Bipinnatin and Epispongiadiol according to the molecular docking studies. The compounds were further subjected to ADMET and biological activity estimation which confirmed their good pharmacokinetic properties and antibacterial activity. Discussion: Molecular dynamic simulation for a timescale of 100 ns finally revealed Epispongiadiol to be a promising drug-like compound that could possibly pave the way to the treatment of this disease.
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