Fig 1.
HOMO and LUMO orbitals for p-coumaric acid (p-CA), caffeic acid (CA), gallic acid (GA), chlorogenic acid (5-CQA), rosmarinic acid (RA) and tannic acid (TA).
Table 1.
Energy of HOMO/LUMO orbitals and other reactivity descriptors.
Fig 2.
Calculated electrostatic potential surfaces on the molecules for p-coumaric acid (p-CA), caffeic acid (CA), gallic acid (GA), chlorogenic acid (5-CQA), rosmarinic acid (RA) and tannic acid (TA).
Table 2.
Theoretical (calculated in ACD/labs or percepta: LogP classic, logP galas, pKa classic) and experimental logP and pKa values.
Fig 3.
Relative cell viability after GA, 5-CQA, CA, p-CA, RA and TA acids treatment after 24 h depending on the concentration of the tested compounds (*- p<0.05, **- p<0.01, ***- p<0.001 represent significant effects between treated and untreated bacteria followed by a Dunnett’s test and error bars represent the standard deviation ±SD).
Fig 4.
Relative cell viability results for Caco-2 cells exposed to the range of 5-CQA, CA, p-CA, RA, GA and TA concentrations for 24h and 48h calculated as a percentage of control, untreated cells.
Each value on the graph is the mean of three independent experiments and error bars show the standard deviation (SD). * p < 0.05, ** p < 0.01 and *** p < 0.001 represent significant effects between treatments and control followed by a Dunnett’s test.
Fig 5.
Relative cell viability results for DLD-1 cells exposed to the range of 5-CQA, CA, p-CA and RA concentrations for 24h and 48h calculated as a percentage of control, untreated cells.
Each value on the graph is the mean of three independent experiments and error bars show the standard deviation (SD). * p < 0.05, ** p < 0.01 and *** p < 0.001 represent significant effects between treatments and control followed by a Dunnett’s test.