Prospect into therapeutic potentials of Moringa oleifera phytocompounds against cancer upsurge: de novo synthesis of test compounds, molecular docking, and ADMET studies

Bulletin of the National Research Centre

Table 1 GC–MS analysis and mass spectral data of methanol fraction from the leaves and seeds of M. oleifera (Aja et al. 2014)

Peak ID	Compound name	Molecular formula	Molecular weight	Retention time	Percentage content	Mass peaks
M. oleifera leaf extract compound1 (ML1)	4-Hydroxy-4-methyl-2-pentane	C₆H₁₂O₂	116	3.29	7.01	42
ML2	3-Ethyl-2,4-dimethyl-pentane	C₆H₁₂O	100	4.008	6.14	49
ML3	3-4-Epoxy-ethanone	C₉H₂₀	128	4.233	1.78	35
ML4	N-(1-methylethyllidene)-benzene Ethanamine	C₁₁H₁₅N	161	9.635	1.54	50
ML5	3,5-bis(1,1-dimethylethyl)-phenol	C₁₄H₂₂O	206	14.250	2.55	94
ML6	1-Hexadecanol	C₁₆H₃₄O	242	17.850	1.23	64
ML7	3,7,11,15-Tetramethyl-2-hexadecene-1-ol	C₁₆H₃₂O	240	18.425	1.17	67
ML8	Hexadecanoic acid	C₁₇H₃₄O₂	270	19.458	2.03	90
ML9	l-(+)-Ascorbic acid 2,6-Dihexadecanoate	C₃₈H₆₈O₈	652	20.183	19.66	136
ML10	Phytol	C₂₀H₄₀O	296	22.142	4.24	83
ML11	9-Otadecenoic acid	C₁₈H₃₄O₂	282	23.000	20.89	129
ML12	4,8,12,16-Tetramethyl heptadecan-4-olide	C₂₁H₄₀O₂	324	26.133	2.77	127
ML13	9-Octadecenoic acid-1,2,3-propanetrieyl ester	C₅₇H₁₀₄O₆	884	26.983	1.23	123
ML14	14-Methyl-8-hexadecenal	C₁₇H₃₂O	252	27.533	8.11	222
ML15	1,2-Benzene dicarboxylic acid	C₂₄H₃₈O₄	390	28.358	2.46	144
ML16	Octadecamethyl–cyclononasiloxane	C₁₈H₅₄O₉ Si₉	666	9.017	1.23	199
M. oleifera Seed extract compound 1 (MS1)	Methyl ester hexadecanoic acid	C₁₇H₃₄O₂	270	19.458	1.31	74
MS2	l-(+)-Ascorbic acid 2,6dihexa-decanoate	C₃₈H₆₈O	242	20.23	9.80	73.05
MS3	Methyl ester-9-octadecenoic acid	C₁₉H₃₄O₂	296	21.875	1.88	55.05
MS4	Oleic acid	C₁₅H₂₈O₂	240	23.233	84	55.05
MS5	9-Octadecenamide	C₁₈H₃₅NO	281	26.417	0.78	59