Molecular docking analysis of long-chain alkanes with the β-lactamase BEL-1 from P. aeruginosa
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Published on: June 20, 2025
V R Gayathri1, B Prakash1,2, J V Yashika1
1Department of Biotechnology, Vivekanandha College of Arts & Science for Women (Autonomous) Trichengode, Tamilnadu, India.
Abstract:
Pseudomonas aeruginosa is a gram-negative opportunistic bacterium that is a concern worldwide due to its innate antibiotic resistance properties. This warrants the development of non-antibiotic compounds that can potentially address the growing concern. Therefore, it is of interest to document the molecular docking analysis data of three long-chain alkanes, namely, eicosane, triacontane, and nonadecane with β-lactamase BEL-1. Data shows that nonadecane have good binding features and drug-likeness when compared to triacontane and nonadecane. It is well known that nonadecane is a compound that is abundantly available from natural resources for further consideration.
Insights
Researchers explored non-antibiotic compounds against Pseudomonas aeruginosa. Molecular docking revealed nonadecane has promising binding features and drug-likeness for potential therapeutic development against antibiotic-resistant bacteria.
Area of Science:
- Microbiology
- Computational Chemistry
- Drug Discovery
Background:
- Pseudomonas aeruginosa is a globally significant gram-negative opportunistic pathogen.
- Innate antibiotic resistance in P. aeruginosa necessitates novel non-antibiotic therapeutic strategies.
- Beta-lactamase enzymes are key contributors to antibiotic resistance in bacteria.
Purpose of the Study:
- To investigate the molecular docking interactions of long-chain alkanes with the beta-lactamase BEL-1 enzyme from Pseudomonas aeruginosa.
- To evaluate the binding affinity and drug-likeness of eicosane, triacontane, and nonadecane as potential non-antibiotic agents.
- To identify promising natural compounds for further development against antibiotic-resistant P. aeruginosa.
Main Methods:
- Molecular docking simulations were performed using computational chemistry approaches.
- Three long-chain alkanes (eicosane, triacontane, nonadecane) were docked against the BEL-1 enzyme.
- Binding features and drug-likeness properties of the alkanes were analyzed and compared.
Main Results:
- Nonadecane exhibited favorable binding characteristics with the BEL-1 enzyme.
- Nonadecane demonstrated superior drug-likeness compared to eicosane and triacontane.
- The binding potential suggests nonadecane as a viable candidate for further investigation.
Conclusions:
- Nonadecane presents a promising non-antibiotic lead compound for combating Pseudomonas aeruginosa infections.
- The natural abundance and favorable molecular docking profile of nonadecane support its potential therapeutic application.
- Further research is warranted to validate nonadecane's efficacy and safety in preclinical models.
