02591naa a2200349 a 450000100080000000500110000800800410001902400510006010000160011124501780012726000090030552015110031465000110182565000100183665300250184665300240187165300260189565300210192165300290194265300240197165300230199565300210201865300220203965300100206170000170207170000190208870000290210770000230213670000160215970000250217577300410220021589772023-11-30       2022    bl uuuu     u00u1 u    #d7 ahttps://doi.org/10.3390/molecules271547682DOI1 aCRUZ, J. N.  aIn silico evaluation of the antimicrobial activity of thymol—major compounds in the essential oil of Lippia thymoides Mart. & Schauer (Verbenaceae).h[electronic resource]  c2022  aIn 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).  aThymol  aÓleo  aAtividade biológica  aBiological activity  aInteraction mechanism  aLippia thymoides  aMecanismo de interação  aModelagem molecular  aMolecular modeling  aNatural products  aProdutos naturais  aTimol1 aSILVA, S. G.1 aPEREIRA, D. S.1 aSOUZA FILHO, A. P. da S.1 aOLIVEIRA, M. S. de1 aLIMA, R. R.1 aANDRADE, E. H. de A.  tMoleculesgv. 27, n. 15, 4768, 2022.