Research Article
Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis
Table 3
ADMET prediction for lead compounds.
| S. no. | Models | Compound 13 | Compound 21 | Compound 20 |
| Absorption | 1 | Blood-brain barrier | BBB+ | BBB+ | BBB+ | 2 | Human intestinal absorption | HIA+ | HIA+ | HIA+ | 3 | Caco-2 permeability | Caco-2 | Caco-2 | Caco-2 | 4 | P-Glycoprotein substrate | Nonsubstrate | Nonsubstrate | Nonsubstrate | 5 | P-Glycoprotein inhibitor | Noninhibitor | Noninhibitor | Noninhibitor | 6 | Renal organic cation transporter | Inhibitor | Noninhibitor | Noninhibitor |
| Metabolism | 7 | CYP450 2C9 substrate | Nonsubstrate | Nonsubstrate | Nonsubstrate | 8 | CYP450 2D6 substrate | Nonsubstrate | Nonsubstrate | Nonsubstrate | 9 | CYP450 3A4 substrate | Nonsubstrate | Nonsubstrate | Nonsubstrate | 10 | CYP450 1A2 inhibitor | Inhibitor | Inhibitor | Inhibitor | 11 | CYP450 2C9 inhibitor | Inhibitor | Inhibitor | Inhibitor | 12 | CYP450 2D6 inhibitor | Noninhibitor | Noninhibitor | Noninhibitor | 13 | CYP450 2C19 inhibitor | Noninhibitor | Inhibitor | Inhibitor | 14 | CYP450 3A4 inhibitor | Noninhibitor | Noninhibitor | Noninhibitor |
| Toxicity | 15 | AMES toxicity | Non-AMES toxic | Non-AMES toxic | Non-AMES toxic | 16 | Carcinogens | Noncarcinogens | Noncarcinogens | Noncarcinogens |
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