In Silico Evaluation of the Antimicrobial Activity of Thymol—Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae)
Abstract
:1. Introduction
2. Results and Discussions
2.1. Molecular Binding Mode
2.2. DM Trajectory Stability
2.3. Free Energy Calculation of the Thymol-Receptor Complexes
3. Materials and Methods
3.1. Molecular Docking
3.2. MD Simulations
3.3. Free Energy Calculations
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Drug Target | MolDock Score (Kcal/mol) |
---|---|
CYP51 (C. albicans) | −77.85 |
Dihydrofolate reductase (S. aureus) | −67.53 |
Dihydropteroate synthase (E. coli) | −60.88 |
System | ΔEvdW | ΔEele | ΔGGB | ΔGNP | ΔGbind |
---|---|---|---|---|---|
CYP51(C. albicans) | −24.88 | −3.94 | 12.15 | −3.37 | −20.04 |
dihydrofolate reductase (S. aureus) | −26.44 | −11.07 | 16.03 | −3.25 | −24.73 |
dihydropteroate synthase (E. coli) | −21.71 | −12.43 | 19.23 | −2.93 | −17.84 |
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Cruz, J.N.; Silva, S.G.; Pereira, D.S.; Souza Filho, A.P.d.S.; de Oliveira, M.S.; Lima, R.R.; Andrade, E.H.d.A. In Silico Evaluation of the Antimicrobial Activity of Thymol—Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae). Molecules 2022, 27, 4768. https://doi.org/10.3390/molecules27154768
Cruz JN, Silva SG, Pereira DS, Souza Filho APdS, de Oliveira MS, Lima RR, Andrade EHdA. In Silico Evaluation of the Antimicrobial Activity of Thymol—Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae). Molecules. 2022; 27(15):4768. https://doi.org/10.3390/molecules27154768
Chicago/Turabian StyleCruz, Jorddy Neves, Sebastião Gomes Silva, Daniel Santiago Pereira, Antônio Pedro da Silva Souza Filho, Mozaniel Santana de Oliveira, Rafael Rodrigues Lima, and Eloisa Helena de Aguiar Andrade. 2022. "In Silico Evaluation of the Antimicrobial Activity of Thymol—Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae)" Molecules 27, no. 15: 4768. https://doi.org/10.3390/molecules27154768