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In Silico Evaluation of the Antimicrobial Activity of Thymol-Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae).

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 (ΔE_vdW = -24.88, -26.44, -21.71 kcal/mol, respectively) and electrostatic interaction energies (ΔE_ele = -3.94, -11.07, -12.43 kcal/mol, respectively) and the nonpolar solvation energies (ΔG_NP = -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).

SUBMITTER: Cruz JN

PROVIDER: S-EPMC9331793 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature

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In Silico Evaluation of the Antimicrobial Activity of Thymol-Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae).

Cruz Jorddy Neves JN Silva Sebastião Gomes SG Pereira Daniel Santiago DS Souza Filho Antônio Pedro da Silva APDS de Oliveira Mozaniel Santana MS Lima Rafael Rodrigues RR Andrade Eloisa Helena de Aguiar EHA

Molecules (Basel, Switzerland) 20220726 15

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, mo ...[more]

PMID: 35897944

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Dataset Information

In Silico Evaluation of the Antimicrobial Activity of Thymol-Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae).

Publications

In Silico Evaluation of the Antimicrobial Activity of Thymol-Major Compounds in the Essential Oil of <i>Lippia thymoides</i> Mart. & Schauer (Verbenaceae).

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