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 7 The PASS prediction results showing the biological activities of the best 4 ligands and the positive controls

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

Sl no	Biological activities	Bellidifolin		Naringenin		Apigenin		Coptisine		Donepezil (positive control 1)		Galantamine (positive control 2)
		Predicted LD50: 4000 mg/kg		Predicted LD50: 2000 mg/kg		Predicted LD50: 2500 mg/kg		Predicted LD50: 1000 mg/kg		Predicted LD50: 1500 mg/kg		Predicted LD50: 2000 mg/kg
		Toxicity class: 5		Toxicity class: 4		Toxicity class: 5		Toxicity class: 4		Toxicity class: 4		Toxicity class: 4
		Pa	Pi	Pa	Pi	Pa	Pi	Pa	Pi	Pa	Pi	Pa	Pi
01	Antioxidant	–	–	0.794	0.003	0,732	0,004	–	–	0.893	0.003	0.781	0.010
02	Membrane integrity agonist	0.956	0.003	0.964	0.003	0.967	0.002	–	–	0.768	0.017	0.813	0.005
03	Antineoplastic	0.742	0.019	0.751	0.018	0.774	0.015	–	–	0.823	0.005	0.956	0.002
04	Antimutagenic	0.891	0.002	0.857	0.003	0.921	0.002	–	–	0.799	0.009	0.942	0.002
05	Mucomembranous protector	0.710	0.052	0.844	0.010	0.797	0.019	–	–	0.773	0.011	0.764	0.014
06	Membrane integrity agonist	0.754	0.010	0.924	0.003	0.967	0.002	–	–	0.834	0.004	0.720	0.015
07	TP53 expression enhancer	0.853	0.007	0.822	0.009	0.873	0.006	–	–	0.920	0.002	0.798	0.008
08	Lipid peroxidase inhibitor	0.755	0.004	0.815	0.003	-	-	–	–	0.875	0.009	0.909	0.005
09	HIF1A expression inhibitor	0.937	0.004	0.911	0.005	0.911	0.005	–	–	0.751	0.019	0.866	0.009
10	APOA1 expression enhancer	0.702	0.005	0.836	0.003	0.826	0.003	–	–	0.918	0.002	0.978	0.001
11	Free radical scavenger	0.719	0.004	0.769	0.003	0.719	0.004	–	–	0.911	0.005	0.782	0.010
12	Peroxidase inhibitor	0.908	0.003	0.818	0.004	0.924	0.002	–	–	0.912	0.008	0.930	0.003
13	Vasoprotector	0.758	0.007	0.707	0.010	0.891	0.003	–	–	0.711	0.022	0.748	0.013
14	Histidine kinase inhibitor	0.889	0.002	0.892	0.002	0.918	0.002	–	–	0.931	0.003	0.814	0.011
15	Apoptosis agonist	0.833	0.006	0.709	0.014	0.847	0.005		–	0.891	0.006	0.951	0.001

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