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. 2020 Oct 16;25(20):4761. doi: 10.3390/molecules25204761

Table 1.

In silico test prediction of potential biological effects and potential mechanism of action of RTOCs using the Prediction of Activity Spectra for Substances (PASS) online tool.

RTOCs a
Potential Biological Effects THY CYM TER
Membrane integrity antagonist 0.769 0.698 0.510
Membrane permeability enhancer 0.517 0.514 0.459
General pump inhibitor 0.483 0.222 0.558
Antifungal 0.427 0.310 0.402
Steroid synthesis inhibitor 0.345 0.361 0.314
Oxidizing agent 0.265 0.405 0.405
Potential Mechanism of Action
Cell wall synthesis inhibitor 0.028 0.070 0.069
DNA synthesis inhibitor 0.127 0.141 -
Protein synthesis inhibitor 0.080 - 0.161
Lanosterol 14 alpha demethylase inhibitor 0.100 0.140 0.128
Squalene epoxidase inhibitor 0.138 0.166 0.088

a Values of difference between the probability to be active (Pa) and that to be inactive (Pi): (Pa − Pi). (THY) thymol; (CYM) p-cymene; (TER) γ-terpinene; (−): Not indicated or unsatisfactory. (Pa − Pi) < 0.2: low potential; 0.2 ≤ (Pa − Pi) < 0.5: moderate potential; (Pa − Pi) ≥ 0.5: high potential.