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| Main Authors: | , , , , , |
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| Format: | Artículo científico |
| Language: | en |
| Published: |
PloS one
2025
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| Subjects: | |
| Online Access: | https://pubmed.ncbi.nlm.nih.gov/40153475/ |
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| _version_ | 1868266226112790528 |
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| author | Jayaraman, Manikandan Gosu, Vijayakumar Kumar, Rajalakshmi Jeyaraman, Jeyakanthan Lee, Hak-Kyo Shin, Donghyun |
| author_facet | Jayaraman, Manikandan Gosu, Vijayakumar Kumar, Rajalakshmi Jeyaraman, Jeyakanthan Lee, Hak-Kyo Shin, Donghyun Jayaraman, Manikandan Gosu, Vijayakumar Kumar, Rajalakshmi Jeyaraman, Jeyakanthan Lee, Hak-Kyo Shin, Donghyun |
| collection | PubMed - marine biology |
| contents | Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study. Jayaraman, Manikandan Gosu, Vijayakumar Kumar, Rajalakshmi Jeyaraman, Jeyakanthan Lee, Hak-Kyo Shin, Donghyun Quorum Sensing Pseudomonas aeruginosa Biological Products Bacterial Proteins Molecular Docking Simulation Molecular Dynamics Simulation Anti-Bacterial Agents Antibiotic resistance is a critical global health issue, and Pseudomonas aeruginosa is a particularly challenging pathogen. This gram-negative bacterium is notorious for its high virulence and resistance to antimicrobial agents, making it a leading cause of nosocomial infections, significantly impacting public health. The adaptability and multidrug resistance of P. aeruginosa exacerbate treatment difficulties, resulting in increased morbidity and mortality rates worldwide. Consequently, targeting bacterial quorum sensing (QS) systems is a promising strategy for the development of novel antimicrobial compounds against this resilient pathogen. In this study, a structure-based virtual screening (SBVS) approach was employed to identify marine natural products (MNPs) as potential lead molecules targeting the biofilm-forming PqsR protein of P. aeruginosa. A total of ~37,000 MNPs were initially evaluated and ranked based on docking scores using high-throughput virtual screening (HTVS), Standard Precision (SP), and Extra Precision (XP) methods. Ten lead molecules (five from the CMNPD database and five from the MNPD database) were shortlisted based on their docking scores ( |
| format | Artículo científico |
| id | pubmed_40153475 |
| institution | PubMed |
| language | en |
| publishDate | 2025 |
| publisher | PloS one |
| record_format | pubmed |
| spellingShingle | Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study. Jayaraman, Manikandan Gosu, Vijayakumar Kumar, Rajalakshmi Jeyaraman, Jeyakanthan Lee, Hak-Kyo Shin, Donghyun Quorum Sensing Pseudomonas aeruginosa Biological Products Bacterial Proteins Molecular Docking Simulation Molecular Dynamics Simulation Anti-Bacterial Agents Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study. Jayaraman, Manikandan Gosu, Vijayakumar Kumar, Rajalakshmi Jeyaraman, Jeyakanthan Lee, Hak-Kyo Shin, Donghyun Quorum Sensing Pseudomonas aeruginosa Biological Products Bacterial Proteins Molecular Docking Simulation Molecular Dynamics Simulation Anti-Bacterial Agents Antibiotic resistance is a critical global health issue, and Pseudomonas aeruginosa is a particularly challenging pathogen. This gram-negative bacterium is notorious for its high virulence and resistance to antimicrobial agents, making it a leading cause of nosocomial infections, significantly impacting public health. The adaptability and multidrug resistance of P. aeruginosa exacerbate treatment difficulties, resulting in increased morbidity and mortality rates worldwide. Consequently, targeting bacterial quorum sensing (QS) systems is a promising strategy for the development of novel antimicrobial compounds against this resilient pathogen. In this study, a structure-based virtual screening (SBVS) approach was employed to identify marine natural products (MNPs) as potential lead molecules targeting the biofilm-forming PqsR protein of P. aeruginosa. A total of ~37,000 MNPs were initially evaluated and ranked based on docking scores using high-throughput virtual screening (HTVS), Standard Precision (SP), and Extra Precision (XP) methods. Ten lead molecules (five from the CMNPD database and five from the MNPD database) were shortlisted based on their docking scores ( |
| title | Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study. |
| topic | Quorum Sensing Pseudomonas aeruginosa Biological Products Bacterial Proteins Molecular Docking Simulation Molecular Dynamics Simulation Anti-Bacterial Agents |
| url | https://pubmed.ncbi.nlm.nih.gov/40153475/ |