Development of White Cabbage, Coffee, and Red Onion Extracts as Natural Phosphodiesterase-4B (PDE4B) Inhibitors for Cognitive Dysfunction: In Vitro and In Silico Studies

Figure 5

GI tract and brain permeation prediction of the 41 top-ranked secondary metabolites in white cabbage, red onion, and coffee by brain or the intestinal estimated permeation predictive model (BOILED-Egg) method. GI = gastrointestinal, BBB = blood-brain barrier, HIA = human intestinal absorption, PGP+ = P-glycoprotein positive, PGP- = P-glycoprotein negative, TPSA = topological polar surface area, secondary metabolites: 1 = sinigrin, 5 = gluconapin, 8 = glucobrassicanapin, 9 = quercetin, 10 = catechin, 11 = kaempferol, 13 = cyanidin, 14 = chlorogenic Acid, 15 = p-coumaric acid, 16 = caffeic acid, 17 = gallic acid, 18 = ascorbic acid, 21 = caffeine, 22 = trigonelline, 24 = myricetin, 25 = taxifolin, 26 = laricitrin, 27 = isorhamnetin, 30 = tectorigenin, 31 = ferulic acid, 32 = protocatechuic acid, 33 = onionin (A) 34 = cycloalliin, 35 = isoalliin, 36 = methiin, 37 = propiin, 38 = allicin, 39 = S-methyl-L-cysteine, 40 = S-ethylcysteine, 41 = S-propyl-L-cysteine, 42 = S-allylcysteine, 43 = S-propylmercaptocysteine, 44 = dipropyl trisulfide, 45 = diallyl disulfide, 46 = diisopropyl disulfide, 47 = methyl propenyl disulfide, 48 = 6-methyl-4,5-dithia-1-heptene, 49 = cyanidin 3-glucoside, 52 = malvidin 3-glucoside, 53 = peonidin-3-glucoside, and 54 = alliin.