Assessment of Antibiofilm Potencies of Nervonic and Oleic Acid against Acinetobacter baumannii Using In Vitro and Computational Approaches
Abstract
:1. Introduction
2. Materials and Methods
2.1. Ethics Statement
2.2. Reagents, Bacterial Culture and Growth Rate Measurements
2.3. In Vitro Screening of Fatty Acids against A. baumannii Biofilm
2.4. Measurements of Surface Motility
2.5. Microscopic Architecture of A. baumannii Biofilm
2.6. Assessment of the Cytotoxicity of Fatty Acids against C. elegans
2.7. Homological Modeling of Three-Dimensional Protein Structure
2.8. Three-Dimensional Structure Validation of Model Protein
2.9. Ligands and Acyl Homoserine Lactone Synthase Protein Collection
2.10. Preparation of Ligands and Computational Screening
2.11. Estimation of ADME Property of Assigned Fatty Acids
2.12. Molecular Dynamic (MD) Simulations and Energy Calculations
2.13. Statistical Analysis
3. Results
3.1. In Vitro Validation of Antibiofilm Activity of Fatty Acids against A. baumannii
3.2. Nervonic Acid Impaired A. baumannii Motility
3.3. Microscopic Observations of Biofilm Inhibition by A. baumannii
3.4. Cytotoxicity of Fatty Acids in the Nematode Caenorhabditis elegans
3.5. Molecular Docking of Fatty Acids with AbaI and Estimation of Molecular Interactions
3.6. Conformational Stability of Fatty Acids with AbaI by Molecular Dynamic (MD) Simulation
3.7. Plausible Mechanism for the Inhibition of A. baumannii Quorum Sensing by Nervonic Acid
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Compounds | Receptor | Binding Energy (Kcal/mol) | Binding Energy (Kcal/mol) | Indicating Amino Acids | Bonds |
---|---|---|---|---|---|
VINA | AUTODOCK | ||||
Nervonic acid | AbaI | −5.3 | −5.3 | Tyr30, Leu31, Trp33, Val120, Pro149, Tyr175, Met177 | 7π–π |
Oleic acid | AbaI | −5.07 | −5.07 | Trp33, Ile172, Tyr175, Met177 | 4π–π |
Myristoleic acid | AbaI | −5.9 | −5.9 | Val26, Tyr30, Phe109, Ser117 | 2π–π, 2H |
S-adenosyl methionine | AbaI | −5.9 | −6.7 | Leu31, Ile65, Ser105, Val107, Ser121, Ile128, Pro149, Leu150, Met170, Met171, Ile172, Gly174, Tyr175, Ser176, Met177 | 2π–π, 13H |
Linolenic acid | AbaI | −4.9 | −4.7 | Leu31, Ala106, Val107, Pro149 | 2π–π, 2H |
Tricosanoic acid | AbaI | −4.6 | −4.8 | Tyr30 | 2π–π |
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Khadke, S.K.; Lee, J.-H.; Kim, Y.-G.; Raj, V.; Lee, J. Assessment of Antibiofilm Potencies of Nervonic and Oleic Acid against Acinetobacter baumannii Using In Vitro and Computational Approaches. Biomedicines 2021, 9, 1133. https://doi.org/10.3390/biomedicines9091133
Khadke SK, Lee J-H, Kim Y-G, Raj V, Lee J. Assessment of Antibiofilm Potencies of Nervonic and Oleic Acid against Acinetobacter baumannii Using In Vitro and Computational Approaches. Biomedicines. 2021; 9(9):1133. https://doi.org/10.3390/biomedicines9091133
Chicago/Turabian StyleKhadke, Sagar Kiran, Jin-Hyung Lee, Yong-Guy Kim, Vinit Raj, and Jintae Lee. 2021. "Assessment of Antibiofilm Potencies of Nervonic and Oleic Acid against Acinetobacter baumannii Using In Vitro and Computational Approaches" Biomedicines 9, no. 9: 1133. https://doi.org/10.3390/biomedicines9091133