Computer-assisted evaluation of plant-derived β-secretase inhibitors in Alzheimer’s disease

Ullah, Md. Asad; Johora, Fatema Tuz; Sarkar, Bishajit; Araf, Yusha; Ahmed, Nafisa; Nahar, Abida Nurun; Akter, Tanzina

doi:10.1186/s43042-021-00150-3

Egyptian Journal of Medical Human Genetics

Table 1 Selected phytocompounds known to inhibit β-secretase from different plants. MW molecular weight. (Molecular weight was calculated from Molinspiration Cheminformatics server; https://www.molinspiration.com/cgi-bin/properties)

From: Computer-assisted evaluation of plant-derived β-secretase inhibitors in Alzheimer’s disease

SL. no.	Compound name	PubChem CID	Plant source	MW	miLogP	IC₅₀ (μM)	References
01.	2,3-Dihydro-6-methylginkgetin	46911278	Cephalotaxus lanceolata	582.56	5.79	0.35	[21,22,23]
02.	2,3-Dihydroamentoflavone	44420106	Cycas beddomei	540.48	4.81	0.75	[24, 25]
03.	α-Turmerone	14632996	Curcuma longa	218.33	3.78	39	[26]
04.	β-Turmerone	196216	Curcuma longa	218.34	3.56	62	[26]
05.	Aloe-emodin	10207	Cassia obtusifolia	270.24	2.42	19.8	[27]
06.	Aloenin A	162305	Aloe arborescens	410.38	0.17	12.8	[28]
07.	Amentoflavone	5281600	Selaginella tamariscina	538.46	5.16	1.54	[21, 29, 30]
08.	Ar-Turmerone	160512	Curcuma longa	216.32	4.48	92	[26]
09.	Bakuchiol	5468522	Psoralea corylifolia	256.39	5.90	0.7	[31]
10.	Bavachalcone	6450879	Psoralea corylifolia	324.38	5.02	10.5	[31]
11.	Bilobetin	5315459	Cephalotaxus harringtonia	552.49	5.44	2.02	[21]
12.	Biochanin A	5280373	Trifolium pratense	284.27	2.80	0.28	[32, 33]
13.	Bisdemethoxycurcumin	5315472	Curcuma longa	308.33	2.67	17	[34]
14.	Boeravinone D	15081178	Abronia nana	342.30	3.13	4.24	[35]
15.	Byakangelicine	10211	Angelica dahurica	334.32	1.79	220	[36]
16.	Byakangelicol	3055167	Angelica dahurica	316.31	2.90	105	[36]
18.	Catechin gallate	6419835	Camellia sinensis	442.38	2.54	6.0	[37]
19.	Cinnamaldehyde	637511	Cinnamomum zeylanicum	132.16	2.48	947	[26]
20.	Cis-scirpusin A	5279245	Smilax Rhizoma	368.52	5.76	0.1	[38]
21.	Curcumin	969516	Curcuma longa	470.48	4.28	340	[34]
22.	Demethoxycurcumin	5469424	Curcuma longa	368.38	2.30	217	[34]
	Demethylsuberosin	5316525	Angelica gigas			412	[36]
23.	Ellagic acid	5281855	Punica granatum	338.36	2.48	3.9	[39]
24.	Epiberberine	160876	Coptidis rhizoma	302.19	0.94	8.6	[40]
25.	Epicatechin	72276	Smilacis chinae	336.37	0.00	0.28	[37, 41, 42]
26.	Epicurzerenone	5317062	Curcuma zedoaria	290.27	1.37	408	[26]
27.	Epigallocatechin	72277	Camellia sinensis	230.31	3.88	2.5	[37]
28.	Ethyl-4-methoxycinnamate	5281783	Kaempferia galanga	306.27	1.08	676	[26]
29.	Eugenol	3314	Piper betle	206.24	2.96	580	[26]
30.	Gallocatechin	65084	Camellia sinensis	254.29	-2.15	2.5	[37]
31.	Ginkgetin	5271805	Ginkgo biloba	306.27	1.08	4.18	[21, 43]
32.	Ginsenoside RG1	441923	Panax ginseng	306.27	1.08	6.18	[44, 45]
33.	Heveaflavone	15559724	Hevea brasiliensis	566.5	5.97	10	[21]
34.	Hispidin	54685921	Phellinus linteus	801.02	2.77	10	[46]
35.	2-Hydroxy-6-(12-phenyldodecyl) benzoic acid	14655079	Homalomena occulta	580.54	6.51	7.93	[47]
36.	Imperatorin	10212	Angelica dahurica	246.22	1.80	91.8	[36]
37.	Isoginkgetin	5318569	Podocarpus macrophyllus	566.5	5.97	3.01	[21]
38.	Oxyresveratrol	5281717	Smilax Rhizoma	244.24	2.72	7.6	[38]
39.	Veraphenol	185848	Smilax Rhizoma	242.23	2.65	4.2	[38]
40.	Quercetin	5280343	Olea europaea	270.28	3.95	5.4	[48, 49]

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