Research Article
Pyridine-N-Oxide Alkaloids from Allium stipitatum and Their Synthetic Disulfide Analogs as Potential Drug Candidates against Mycobacterium tuberculosis: A Molecular Docking, QSBAR, and ADMET Prediction Approach
Table 2
ADME/Tox predicted values of the disulfide alkaloids.
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QPlogS: predicted aqueous solubility (-6.5-0.5); %PHOA: predicted human oral absorption on 0 to 100% scale (>80%: great, <25% is poor); QPPCaco: predicted apparent Caco-2 cell (a model for the gut-blood barrier) permeability in nm/sec (<25: poor, >500: great); QPlogHERG: predicted IC50 value for blockage of HERG K+ channels (concern below -5); QPlogBB: predicted brain/blood partition coefficient (-3 to 12.0); CNS: predicted central nervous system activity on a –2 (inactive) to +2 (active) scale; QPPMDCK: predicted apparent MDCK cell permeability in nm/sec. MDCK cells are considered to be a good mimic for the blood-brain barrier (<25: poor, >500: great). QikProp predictions of Caco and MDCK are for nonactive transport; QPlogKp: predicted skin permeability, log Kp. (-8.0-1.0). QPlogKhsa: prediction of binding to human serum albumin (-1.5 to 1.5); #metab: number of likely metabolic reactions (1-8). |