Antibacterial Potency of an Active Compound from Sansevieria trifasciata Prain: An Integrated In Vitro and In Silico Study
Abstract
:1. Introduction
2. Results
2.1. Maceration and Isolation
2.2. Characterization of 5-Methyl-11-(2-oxopyridin-1(2H)-yl)undecaneperoxoicacid Compound
2.3. Computational Study
2.3.1. Molecular Docking
2.3.2. Molecular Dynamics Simulation
Root Mean Square Deviation and Fluctuation (RMSD and RMSF)
Solvent Accessible Surface Area (SASA) and Radius Gyration (Rg)
Protein–Ligand Interaction
Binding Free-Energy Enzyme Compounds
2.4. Antibacterial Activity
3. Discussion
4. Materials and Methods
4.1. Maceration and Isolation
4.2. Isolate Characterization
5-Methyl-11-(2-oxopyridin-1(2H)-yl)undecaneperoxoicacid: Yellow Oil Form
4.3. Computational Study
4.3.1. Molecular Docking Study
4.3.2. Molecular Dynamics Simulation
4.4. Antibacterial Activity
4.5. Data Analysis
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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β-Ketoacyl-ACP Synthase from Escherichia coli | TyrRS from Streptococcus aureus | ||
---|---|---|---|
Compounds | Binding Energy (kcal/mol) | Compounds | Binding Energy (kcal/mol) |
TLM | −7.96 | 629 | −9.35 |
Ciprofloxacin | −6.81 | Ciprofloxacin | −6.69 |
Isolate | −6.72 | Isolate | −6.15 |
β-Ketoacyl-ACP Synthase from Escherichia coli (All Energies Are in kJ/mol) | |||||
---|---|---|---|---|---|
Compounds | van der Waal | Electrostatic | Polar Solvation | SASA | Binding Energy |
TLM | −116.620 | −41.128 | 86.225 | −13.079 | −84.603 |
Ciprofloxacin | −179.729 | −102.199 | 192.537 | −16.739 | −106.131 |
Isolate | −153.888 | −46.728 | 114.871 | −18.356 | −104.101 |
TyrRS from Streptococcus aureus (All Energies Are in kJ/mol) | |||||
Compounds | van der Waal | Electrostatic | Polar Solvation | SASA | Binding Energy |
629 | −207.705 | −116.709 | 257.610 | −19.976 | −86.780 |
Ciprofloxacin | −205.931 | −86.473 | 228.331 | −18.094 | −82.167 |
Isolate | −193.642 | −49.507 | 182.081 | −19.992 | −81.060 |
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Kasmawati, H.; Ruslin, R.; Arfan, A.; Sida, N.A.; Saputra, D.I.; Halimah, E.; Mustarichie, R. Antibacterial Potency of an Active Compound from Sansevieria trifasciata Prain: An Integrated In Vitro and In Silico Study. Molecules 2023, 28, 6096. https://doi.org/10.3390/molecules28166096
Kasmawati H, Ruslin R, Arfan A, Sida NA, Saputra DI, Halimah E, Mustarichie R. Antibacterial Potency of an Active Compound from Sansevieria trifasciata Prain: An Integrated In Vitro and In Silico Study. Molecules. 2023; 28(16):6096. https://doi.org/10.3390/molecules28166096
Chicago/Turabian StyleKasmawati, Henny, Ruslin Ruslin, Arfan Arfan, Nurramadhani A. Sida, Dimas Isnu Saputra, Eli Halimah, and Resmi Mustarichie. 2023. "Antibacterial Potency of an Active Compound from Sansevieria trifasciata Prain: An Integrated In Vitro and In Silico Study" Molecules 28, no. 16: 6096. https://doi.org/10.3390/molecules28166096