Probing the multitargeting potential of n-hexane fraction of Gongronema latifolium leaves in neurodegeneration via in vitro, GC–MS and in silico studies

Future Journal of Pharmaceutical Sciences

Table 3 Binding energies of the GC–MS identified phytochemicals from the n-hexane fraction of G. latifolium leaf extract and reference compounds that were docked in the active sites of human acetylcholinesterase, human butyrylcholinesterase and human β-secretase and Aβ fibrils

S no.	Compounds	Binding energy (Kcal/mol)
S no.	Compounds	hAChE	hBACE1	hBChE	hAβ fibrils
S2	DME601	− 6.7	− 7.7	− 5.3	− 6
S3	ED20	− 12.2	− 6.2	− 7.6	− 10.4
S4	Comp 1			− 7.6
17	Dihydroactinidiolide	− 8	− 7.7	− 7.1	− 9.1
11	Thymol	− 7.5	− 6.8	− 6.2	− 8.3
16	Methyl tetradecanoate	− 7.2	− 6.2	− 5.4	− 8.5
14	1H-Indole-3-ethanamine	− 7.1	− 6.8	− 6.7	− 8.9
5	1,4,7,10,13,16-Hexaoxacyclooctadecane	− 6.8	− 2.8	− 6.6	− 8.4
10	Cathinone	− 6.8	− 6.5	− 6	− 8.2
15	2(4H)-Benzofuranone	− 6.8	− 6.8	− 6.2	− 8.3
8	2,4-Dimethylpentan-3-yl ethyl carbonate	− 6.7	− 5.8	− 5.4	− 7.9
13	Dodecanoic acid, methyl ester	− 6.4	− 6.2	− 5.5	− 7.7
12	5-Dodecene	− 6	− 6.2	− 5.3	− 7.1
9	Hexanoic acid	− 5.7	− 5.1	− 4.8	− 7.1
1	2,5-Dihydro-5-methoxy-2-furanone	− 5	− 4.6	− 4.8	− 7
4	1-Octanol, 3,7-dimethylCyclopropane	− 4.2	− 4.2	− 3.9	− 8.7
6	Urethane	− 4.1	− 3.7	− 3.8	− 6.7
3	1,3-Dimethyldiaziridine	− 3.9	− 3.4	− 3.7	− 6.7
2	Carbamic acid	− 3.4	− 3.2	− 3.1	− 6.5
7	2-hydroxy2-Propen-1-amine	− 3.4	− 3.0	− 3.4	− 5.4

S reference compound, hAChE human acetylcholinesterase, hBChE human butyrylcholinesterase, hBACE1 human β-secretase