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- Title
In Silico Evaluation of the Antimicrobial Activity of Thymol—Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae).
- Authors
Cruz, Jorddy Neves; Silva, Sebastião Gomes; Pereira, Daniel Santiago; Souza Filho, Antônio Pedro da Silva; de Oliveira, Mozaniel Santana; Lima, Rafael Rodrigues; Andrade, Eloisa Helena de Aguiar
- Abstract
In this paper, we evaluated the drug-receptor interactions responsible for the antimicrobial activity of thymol, the major compound present in the essential oil (EO) of Lippia thymoides (L. thymoides) Mart. & Schauer (Verbenaceae). It was previously reported that this EO exhibits antimicrobial activity against Candida albicans (C. albicans), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). Therefore, we used molecular docking, molecular dynamics simulations, and free energy calculations to investigate the interaction of thymol with pharmacological receptors of interest to combat these pathogens. We found that thymol interacted favorably with the active sites of the microorganisms' molecular targets. MolDock Score results for systems formed with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli) were −77.85, −67.53, and −60.88, respectively. Throughout the duration of the MD simulations, thymol continued interacting with the binding pocket of the molecular target of each microorganism. The van der Waals (ΔEvdW = −24.88, −26.44, −21.71 kcal/mol, respectively) and electrostatic interaction energies (ΔEele = −3.94, −11.07, −12.43 kcal/mol, respectively) and the nonpolar solvation energies (ΔGNP = −3.37, −3.25, −2.93 kcal/mol, respectively) were mainly responsible for the formation of complexes with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli).
- Subjects
ESSENTIAL oils; THYMOL; ESCHERICHIA coli; LIPPIA (Genus); TETRAHYDROFOLATE dehydrogenase; ANTI-infective agents; VERBENACEAE
- Publication
Molecules, 2022, Vol 27, Issue 15, p4768
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules27154768