Theophylline as a quorum sensing and biofilm inhibitor in Pseudomonas aeruginosa and Chromobacterium violaceum

Mohan, Aparna; Rajan, Pooja P.; Kumar, Praveen; Jayakumar, Devi; Mini, Minsa; Asha, Sneha; Vaikkathillam, Parvathi

doi:10.1007/s10123-024-00487-w

Int Microbiol

2024

DOI: 10.1007/s10123-024-00487-w

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Theophylline as a quorum sensing and biofilm inhibitor in Pseudomonas aeruginosa and Chromobacterium violaceum

Aparna Mohan,

Pooja P. Rajan,

Praveen Kumar

et al.

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2024

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Cited by 3 publications

References 62 publications

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Multifaceted strategies for alleviating Pseudomonas aeruginosa infection by targeting protease activity: Natural and synthetic molecules

Khan

2024

International Journal of Biological Macromolecules

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Multifaceted strategies for alleviating Pseudomonas aeruginosa infection by targeting protease activity: Natural and synthetic molecules

Khan

2024

International Journal of Biological Macromolecules

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Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies

Çatal,

Kaya Kinaytürk

2024

Spectroscopy Letters

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A Systematic Hierarchical Virtual Screening Model for RhlR Inhibitors Based on PCA, Pharmacophore, Docking, and Molecular Dynamics

Du,

Li,

Wen

et al. 2024

IJMS

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RhlR plays a key role in the quorum sensing of Pseudomonas aeruginosa. The current structure–activity relationship (SAR) studies of RhlR inhibitors mainly focus on elucidating the functional groups. Based on a systematic review of previous research on RhlR inhibitors, this study aims to establish a systematic, hierarchical screening model for RhlR inhibitors. We initially established a database and utilized principal component analysis (PCA) to categorize the inhibitors into two classes. Based on the training set, pharmacophore models were established to elucidate the structural characteristics of ligands. Subsequently, molecular docking, molecular dynamics simulations, and the calculation of binding free energy and strain energy were performed to validate the crucial interactions between ligands and receptors. Then, the screening criteria for RhlR inhibitors were established hierarchically based on ligand structure characteristics, ligand–receptor interaction, and receptor affinity. Test sets were finally employed to validate the hierarchical virtual screening model by comparing it with the current SAR studies of RhlR inhibitors. The hierarchical screening model was confirmed to possess higher accuracy and a true positive rate, which holds promise for subsequent screening and the discovery of active RhlR inhibitors.

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Theophylline as a quorum sensing and biofilm inhibitor in Pseudomonas aeruginosa and Chromobacterium violaceum

Cited by 3 publications

References 62 publications

Multifaceted strategies for alleviating Pseudomonas aeruginosa infection by targeting protease activity: Natural and synthetic molecules

Multifaceted strategies for alleviating Pseudomonas aeruginosa infection by targeting protease activity: Natural and synthetic molecules

Comprehensive analysis of Indacaterol and Theophylline molecules: insights from DFT, FTIR, Raman, UV, molecular docking, and ADMET studies

A Systematic Hierarchical Virtual Screening Model for RhlR Inhibitors Based on PCA, Pharmacophore, Docking, and Molecular Dynamics

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