PMC:7247521 / 25290-28994 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7247521","sourcedb":"PMC","sourceid":"7247521","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7247521","text":"3.5 ADMET evaluation of the 67 key compounds\nSince in silico ADMET prediction can help early drug design and evaluation, ADMET properties of the 67 key compounds were predicted by SwissADME and pkCSM. Chemical properties including molecular weight (MW), rotatable bonds count, H-bond acceptors and donors count, TPSA and leadlikeness violations were calculated by SwissADME and shown as Fig. 8A. It is worth mentioning that 21 (31.34 %) compounds passed the stringent lead-like criteria (250 g/mol ≤ MW ≤ 350 g/mol, XLOGP ≤ 3.5 and rotatable bonds ≤ 7), which are excellent candidates for drug discovery (Fig. 7 A). And these lead-likeness compounds were further predicted by pkCSM, with the exception of S3 (low gastrointestinal absorption)\nFig. 7 Chemical properties statistics of hub components in the formulae. A: Molecular weight, B: rotatable bond count, C: H-bond acceptors count, D: H-bond donors count, E: topological polar surface area (TPSA), F: leadlikeness violations, G: pharmacokinetic and toxicity evaluated parameters of 20 leadlikeness compounds by pkCSM; green = good, yellow = tolerable, red = bad. Caco2: Caco-2 Permeability,HIA: Intestinal Absorption (Human), Skin: Skin Permeability, VDss: volume of distribution, FU: Fraction Unbound (Human), BBB: Blood Brain Barrier permeability, CNS: Central Nervous System permeability,TC: Total Clearance, OCT2: Renal Organic Cation Transporter 2, AMES: AMES toxicity, MTDD: Maximum Tolerated Dose (Human), hERG I/II: hERG I and II Inhibitors, LD50: Oral Rat Acute Toxicity (LD50), HT: Hepatotoxicity, SS: Skin Sensitisation, MT: Minnow toxicity. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)\nFig. 8 Schematic (3D and 2D) representation that molecular model of specific compounds of each formulae with COVID-19 proteins. A: M3 and E protein [ion channel], B: M3 and nsp13 [Helicase NCB site], C: S1 and nsp13 [Helicase ADP site], D: S1 and PLpro, E: X2 and Mpro, F: O2 and Mpro. M: MXSG, S: SGMH, X: XCH, O: Others.\nRegarding 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\u003e 0.45: tissue, VDss \u003c−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).\nTable 2 20 potential active compounds from QFPD.\nPubchem Molecular Name Structure Pubchem Molecular Name Structure\nCID6918970 M3 ZINC5356864 CID10019512 S5 3-O-Methylviolanone\nCID336327 M5 Medicarpin CID9064 W5 Cianidanol\nCID14057197 O1 – CID182232 W11 (+)-Epicatechin\nCID42607889 O2 Alysifolinone CID25721350 X1 ZINC13130930\nCID3902 S1 letrozole CID14135323 X2 (2S)-dihydrobaicalein\nCID821279 X4 ZINC338038 CID439246 MXO1 naringenin\nCID440833 MS1 Leucocyanidol CID676152 SO1 SR-01,000,767,148\nCID177149 MX16 (+)-Vestitol CID11438306 SX1 cyclo(L-Tyr-l-Phe)\nCID114829 MX17 Liquiritigenin CID712316 WO1 (-)-taxifolin\nCID928837 MX8 ZINC519174 CID373261 XO1 Eriodyctiol (flavanone)\nM: MXSG, S: SGMH, X: XCH, O: 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