Research Article
[Retracted] Computer-Aided Prediction and Identification of Phytochemicals as Potential Drug Candidates against MERS-CoV
Table 3
ADMET profiling of the best selected phytochemicals.
| | Rosavin | Betaxanthin | Quercetin | Citromitin | Pluviatilol | Ichangin | Digitogenin | MD | Kobusinol A | Cyclocalamin |
| Absorption | BBB | – | + | – | – | + | + | + | + | + | + | HIA | – | + | + | + | + | + | + | + | + | + | Caco-2 permeability | – | – | – | + | + | – | – | – | + | + | PGS | NS | Substrate | NS | NS | NS | Substrate | NS | Substrate | NS | Substrate | PGI | NI | NI | NI | Inhibitor | Inhibitor | NI | NI | Inhibitor | Inhibitor | Inhibitor | ROCT | NI | NI | NI | NI | NI | NI | NI | NI | NI | NI | Metabolism | CYP3A4 substrate | Substrate | Substrate | Substrate | Substrate | NS | Substrate | Substrate | Substrate | Substrate | Substrate | CYP2C9 substrate | Substrate | NS | NS | NS | NS | NS | NS | NS | NS | NS | CYP2D6 substrate | NS | NS | NS | Substrate | Substrate | NS | NS | NS | Substrate | NS | CYP3A4 inhibition | NI | NI | Inhibitor | Inhibitor | Inhibitor | Inhibitor | NI | Inhibitor | NI | Inhibitor | CYP2C9 inhibition | NI | NI | NI | NI | Inhibitor | NI | NI | NI | Inhibitor | NI | CYP2C19 inhibition | NI | NI | NI | Inhibitor | Inhibitor | NI | NI | NI | Inhibitor | NI | CYP2D6 inhibition | NI | NI | NI | NI | Inhibitor | NI | NI | NI | NI | NI | CYP1A2 inhibition | NI | NI | Inhibitor | Inhibitor | Inhibitor | NI | NI | NI | Inhibitor | NI | Toxicity | AMES toxicity | NAT | NAT | NAT | NAT | NAT | NAT | NAT | NAT | NAT | NAT | Carcinogens | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC |
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MD: methyl deacetylnomilinate; BBB: blood-brain barrier; HIA: human intestinal absorption; PGS: P-glycoprotein substrate; PGI: P-glycoprotein inhibitor; ROCT: renal organic cation transporter; NS: nonsubstrate; NI: noninhibitor; NAT: non-Ames toxic; NC: noncarcinogenic.
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