Regarding the absorption parameters, all 20 compounds (Table 2 ) presented a promising oral availability including the optimal Caco-2 cell permeability, HIA and skin permeability. The drug distribution results showed that most of the compounds distributed in tissue (VDss> 0.45: tissue, VDss <−0.15: plasma) with good unbound fraction scores, thus becoming available to interact with the pharmacological target. Only compound W5 and W11 were entirely unable to penetrate the blood-brain barrier (BBB) and central nervous system (CNS). In addition, 15 compounds presented a good renal elimination and were not substrates of the renal organic cation transporter 2 (OCT2). Finally, 14 compounds did not present any particular toxicity problems including AMES toxicity, maximum tolerated dose, hERG I inhibitor, hERG II inhibitor, oral rat acute toxicity (LD50), hepatotoxicity, skin sensitisation, and minnow toxicity (Fig. 7B).
Table 2 20 potential active compounds from QFPD.
Pubchem Molecular Name Structure Pubchem Molecular Name Structure
CID6918970 M3 ZINC5356864 CID10019512 S5 3-O-Methylviolanone
CID336327 M5 Medicarpin CID9064 W5 Cianidanol
CID14057197 O1 – CID182232 W11 (+)-Epicatechin
CID42607889 O2 Alysifolinone CID25721350 X1 ZINC13130930
CID3902 S1 letrozole CID14135323 X2 (2S)-dihydrobaicalein
CID821279 X4 ZINC338038 CID439246 MXO1 naringenin
CID440833 MS1 Leucocyanidol CID676152 SO1 SR-01,000,767,148
CID177149 MX16 (+)-Vestitol CID11438306 SX1 cyclo(L-Tyr-l-Phe)
CID114829 MX17 Liquiritigenin CID712316 WO1 (-)-taxifolin
CID928837 MX8 ZINC519174 CID373261 XO1 Eriodyctiol (flavanone)
M: MXSG, S: SGMH, X: XCH, O: Others.