Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach

Sarkar, Bishajit; Alam, Sayka; Rajib, Tiluttoma Khan; Islam, Syed Sajidul; Araf, Yusha; Ullah, Md. Asad

doi:10.1186/s43042-020-00127-8

Egyptian Journal of Medical Human Genetics

Table 6 The ADME/T test results of the best 4 ligand molecules along with the two positive controls

From: Identification of the most potent acetylcholinesterase inhibitors from plants for possible treatment of Alzheimer’s disease: a computational approach

Class	Properties	Bellidifolin	Naringenin	Apigenin	Coptisine	Donepezil (positive control 1)	Galantamine (positive control 2)
Absorption	Caco-2 permeability	Optimal	Optimal	Optimal	Optimal	Optimal	Optimal
	Pgp-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Inhibitor	Non-inhibitor
	Pgp-substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate	Non-substrate	Substrate
	Human Intestinal Absorption (HIA)	HIA positive	HIA positive	HIA positive	HIA negative	HIA positive	HIA positive
Distribution	Plasma Protein Binding	Moderate	Moderate	Optimal	Low	Optimal	Low
Distribution	BBB (Blood–Brain Barrier)	BBB positive	BBB positive	BBB negative	BBB positive	BBB positive	BBB positive
Metabolism	CYP450 1A2 inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 1A2 substrate	Substrate	Substrate	Non-substrate	Substrate	Non-substrate	Substrate
	CYP450 3A4 inhibitor	Non-inhibitor	Inhibitor	Inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 3A4 substrate	Non-substrate	Non-substrate	Non-substrate	Substrate	Substrate	Substrate
	CYP450 2C9 inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 2C9 substrate	Substrate	Non-substrate	Substrate	Non-substrate	Non-substrate	Non-substrate
	CYP450 2C19 inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor	Non-inhibitor
	CYP450 2C19 substrate	Substrate	Non-substrate	Non-substrate	Substrate	Substrate	Non-substrate
	CYP450 2D6 inhibitor	Non-inhibitor	Non-inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor
	CYP450 2D6 substrate	Substrate	Non-substrate	Non-substrate	Substrate	Substrate	Substrate
Excretion	T_1/2 (h)	1.0	0.9	1.3	1.8	1.6	1.7
Toxicity	hERG (hERG Blockers)	Non-blocker	Blocker	Blocker	Blocker	hERG positive	Non-blocker
	H-HT (Human Hepatotoxicity)	HHT positive	HHT negative	HHT positive	HHT negative	HHT positive	HHT positive
	Ames (Ames Mutagenicity)	Ames positive	Ames negative	Ames negative	Ames negative	Ames negative	Ames negative
	DILI (Drug Induced Liver Injury)	DILI positive	DILI positive	DILI positive	DILI positive	DILI negative	DILI negative

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