Table 6 Pro Tox 3.0 prediction of oral toxicity for Fostamatinib, Ticagrelor, and vismedogib (control).

From: Establishing FDA-approved oncology drugs as GPR176 inhibitor through homology modelling, molecular docking, MMGBSA, DFT, and molecular dynamics simulation

Classification	Target	Fostamatinib		Ticagrelor		Vismodegib
Classification	Target	Prediction	Probability	Prediction	Probability	Prediction	Probability
Organ toxicity	Hepatotoxicity	Inactive	0.73	Active	0.52	Inactive	0.50
	Neurotoxicity	Active	0.59	Inactive	0.77	Inactive	0.81
	Nephrotoxicity	Inactive	0.60	Active	0.67	Inactive	0.63
	Respiratory toxicity	Active	0.86	Active	0.95	Active	0.86
	Cardiotoxicity	Inactive	0.75	Inactive	0.72	Inactive	0.83
Toxicity endpoints	Carcinogenicity	Inactive	0.61	Inactive	0.50	Inactive	0.66
	Immunotoxicity	Inactive	0.78	Active	0.89	Inactive	0.69
	Mutagenicity	Inactive	0.57	Active	0.50	Inactive	0.83
	Cytotoxicity	Inactive	0.51	Inactive	0.67	Inactive	0.71
	BBB-barrier	Active	0.77	Active	0.51	Active	0.87
	Ecotoxicity	Active	0.57	Inactive	0.52	Inactive	0.67
	Clinical toxicity	Active	0.67	Active	0.55	Active	0.64
	Nutritional toxicity	Inactive	0.70	Inactive	0.63	Inactive	0.53
Tox21-Nuclear receptor signalling pathways	Aryl hydrocarbon Receptor (AhR)	Inactive	0.76	Inactive	0.81	Inactive	0.90
	Androgen Receptor (AR)	Inactive	0.93	Inactive	0.96	Inactive	0.99
	Androgen Receptor Ligand Binding Domain (AR-LBD)	Inactive	0.95	Inactive	0.94	Inactive	0.99
	Aromatase	Inactive	0.87	Inactive	0.82	Inactive	0.91
	Estrogen Receptor Alpha (ER)	Inactive	0.84	Inactive	0.84	Inactive	0.89
	Estrogen Receptor Ligand Binding Domain (ER-LBD)	Inactive	0.95	Inactive	0.94	Inactive	0.97
	Peroxisome Proliferator Activated Receptor Gamma (PPAR-Gamma)	Inactive	0.98	Inactive	0.78	Inactive	0.95
	Nuclear factor (erythroid-derived 2)-like 2/antioxidant responsive element (nrf2/ARE)	Inactive	0.93	Inactive	0.92	Inactive	0.96
	Heat shock factor response element (HSE)	Inactive	0.93	Inactive	0.92	Inactive	0.96
	Mitochondrial Membrane Potential (MMP)	Inactive	0.73	Inactive	0.67	Inactive	0.60
	Phosphoprotein (Tumor Supressor) p53	Inactive	0.80	Inactive	0.84	Inactive	0.88
	ATPase family AAA domain-containing protein 5 (ATAD5)	Inactive	0.94	Inactive	0.88	Inactive	0.94
Molecular Initiating Events	Thyroid hormone receptor alpha (THRα)	Inactive	0.90	Inactive	0.85	Inactive	0.86
	Thyroid hormone receptor beta (THRβ)	Inactive	0.78	Inactive	0.66	Inactive	0.53
	Transtyretrin (TTR)	Inactive	0.97	Inactive	0.76	Inactive	0.65
	Ryanodine receptor (RYR)	Inactive	0.98	Inactive	0.76	Inactive	0.96
	GABA receptor (GABAR)	Inactive	0.96	Inactive	0.70	Inactive	0.96
	Glutamate N-methyl-D-aspartate receptor (NMDAR)	Inactive	0.92	Inactive	0.89	Inactive	0.98
	alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate receptor (AMPAR)	Inactive	0.97	Inactive	0.89	Inactive	1
	Kainate receptor (KAR)	Inactive	0.99	Inactive	0.98	Inactive	1
	Achetylcholinesterase (AChE)	Inactive	0.73	Inactive	0.62	Inactive	0.96
	Constitutive androstane receptor (CAR)	Inactive	0.98	Inactive	0.99	Inactive	0.99
	Pregnane X receptor (PXR)	Inactive	0.92	Inactive	0.68	Active	0.51
	NADH-quinone oxidoreductase (NADHOX)	Inactive	0.97	Inactive	0.90	Inactive	0.97
	Voltage gated sodium channel (VGSC)	Inactive	0.95	Inactive	0.66	Inactive	0.6
	Na+/I- symporter (NIS)	Inactive	0.98	Inactive	0.79	Inactive	0.93
Metabolism	Cytochrome CYP1A2	Inactive	0.87	Inactive	0.84	Inactive	0.71
	Cytochrome CYP2C19	Inactive	0.77	Inactive	0.79	Inactive	0.63
	Cytochrome CYP2C9	Inactive	0.65	Inactive	0.66	Active	0.65
	Cytochrome CYP2D6	Active	0.63	Inactive	0.63	Inactive	0.73
	Cytochrome CYP3A4	Inactive	0.79	Inactive	0.66	Inactive	0.50
	Cytochrome CYP2E1	Inactive	0.98	Inactive	0.97	Inactive	1

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Table 6 Pro Tox 3.0 prediction of oral toxicity for Fostamatinib, Ticagrelor, and vismedogib (control).

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