GC-MS analysis of an ethanolic extract of Ocimum species: a network pharmacology analysis insight towards obesity

Figures & data

Table 1. GC-MS analysis of Ocimum tenuiflorum (Rama tulsi).

Compound	Molecular weight	Molecular formula	RL
			Peak %	RT
2-methoxy-4-vinyl phenol	150.17 g/mol	C9H10O2	1.12	11.846
Phenol, 2-methoxy-4-(2-propenyl)-	206.23 g/mol	C12H14O	16.73	12.440
Guanosine	283.24 g/mol	C10H13N5O5	10.03	13.619
Beta.-d-glucopyranose,1,6-anhydro-	162.14 g/mol	C6H10O5	2.60	14.300
Neophytadiene	278.51 g/mol	C20H38	5.92	18.306
9,12,15-octadecatrienoic acid,(z,z,z)-	278.42 g/mol	C18H30O2	3.38	21.447
Hexadecanoic acid	256.42 g/mol	C16H32O2	1.10	21.594
Phytol, acetal	338.56 g/mol	C22H42O	1.45	22.127
Octanoic acid, 2-dimethylaminoethyl ester	215.33 g/mol	C10H20O2	1.23	22.764
3-cyclopentylpropionic acid, 2-dimethylaminoethyl ester	213.32 g/mol	C14H27NO2	3.08	24.363
Tofisopam	382.5 g/mol	C20H26N2O	1.25	25.305
Butanoic acid, ethyl ester	116.15 g/mol	C6H12O2
Propane, 1-(1-ethoxyethoxy)-	132.20 g/mol	C7H16O2
1-butanol, 3-methyl-, acetate	130.18 g/mol	C7H14O
6-(iodomethyl)-6-methyl-4-oxahexanolide	162.19 g/mol	C20H30O
1,2,5-thiadiazol-3-amine, 4-phenyl-	177.23 g/mol	C8H7N3S
n-(2,6-dimethyl-phenyl)-n-(2-morpholin-4-yl-2-phenyl-acetyl)-benza	197.66 g/mol	C20H18O4
2-(1′-hydroxy-3′-phenyl-(e)-prop-2′-enyl)-1,3-dibenzyl-4,5-dimethyl-1,	231.54 g/mol	C11H14O2
9(10h)-anthracenone, 10-ethoxy-, oxime	145.97 g/mol	C20H14O2
4′-(2-acetoxyethoxy) acetophenone	222.24 g/mol	C12H14O4
Benzenepropanoic acid, 3-methoxy-alpha,4-bis[(trimethylsilyl)oxy	428.74 g/mol	C19H36O5SI3

Table 2. GC-MS analysis of Ocimum tenuiflorum (Krishna tulsi).

Compound	Molecular weight	Molecular formula	KL
			Peak %	RT
4h-pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-	144.25 g/mol	C6H8O4	1.00	9.182
Guanosine	283.24 g/mol	C5H54N5O	8.40	13.660
(e)-labda-8(17),12-diene-15,16-dial	302.45 g/mol	C20H30O	1.11	17.331
4-((1e)-3-hydroxy-1-propenyl)-2-methoxyphenol	180.20 g/mol	C10H120	1.04	17.420
Neophytadiene	278.52 g/mol	C20H38	4.33	18.308
N-hexadecanoic acid	256.42 g/mol	C16H32O	4.21	19.608
Phytol	296.53 g/mol	C20H40O	4.86	21.187
9,12,15-octadecatrienoic acid, (z, z, 3z)-	278.42 g/mol	C18H30O	5.39	21.453
Phytol, acetate	338.57 g/mol	C22H42O2	2.17	22.130
3-cyclopentylpropionic acid, 2-dimethylaminoethyl ester	213.32 g/mol	C12H23NO2	1.11	24.363
Propionic acid, 2-mercapto-, allyl ester	146.21 g/mol	C6H10O2S
Oxirane, 2,3-dimethyl-, cis-	72.10 g/mol	C4H8O
Propane, 1,1-diethoxy-	132.20 g/mol	C7H16O
Propane, 1-(1-ethoxyethoxy)-	132.20 g/mol	C7H16O2
2-[(2-propenyl) oxy] ethanol	102.13 g/mol	C5H10O2
2,2-dibenzyl-1,3-thioxane	256.34 g/mol	C17H20O2
Methyl 3-(4-benzyloxy-3,5-dimethoxyphenyl)-2-methylpropanoate	342.39 g/mol	C20H22O5
Mepronil	269.34 g/mol	C17H19NO2
7-methoxy-3-(p-methoxyphenyl)-4h-chromen-4-one	284.31 g/mol	C18H16O4
Naphtho[2,1-b]furan-6-methanol, dodecahydro-6,9a-dimethyl	236.39 g/mol	C16H28O
Cyclopropylmethanol	72.11 g/mol	C4H8O
2,5-dihydro-1h-pyrrole	69.10 g/mol	C4H7N

Figure 1. The top-ranked targets related to Ocimum tenuiflorum (Rama tulsi) and Ocimum tenuiflorum (Krishna tulsi).

Table 3. List of compounds selected based on GC-MS analysis.

Compound name	Molecular weight	Molecular formula
Benzenepropanoic acid, 3-methoxy-alpha,4-bis[(trimethylsilyl)oxy	428.74 g/mol	C19H36O5SI3
Methyl 3-(4-benzyloxy-3,5-dimethoxyphenyl)-2-methylpropanoate	342.39 g/mol	C20H22O5

Table 4. Drug-likeness profile and pharmacokinetic profile of Ocimum tenuiflorum (Rama tulsi) and Ocimum tenuiflorum (Krishna tulsi).

OTRT	OTRT	OTKT
Lipinski	Yes; 0 violation	Yes; 0 violation
Ghose	Yes	Yes
Veber	Yes	Yes
Egan	Yes	Yes
Muegge	No; 1 violation: XLOGP3>5	Yes
Bioavailability score	0.55	0.55
GI absorption	High	High
BBB permeant	Yes	Yes
P-gp substrate	Yes	No
CYP1A2 inhibitor	No	Yes
CYP2C19 inhibitor	No	Yes
CYP2C9 inhibitor	No	Yes
CYP2D6 inhibitor	Yes	Yes
CYP3A4 inhibitor	No	Yes

Figure 2. Overlapped targets of Ocimum tenuiflorum (Rama tulsi) and Ocimum tenuiflorum (Krishna tulsi) and obesity-related target.

Figure 3. TOP-ranked targets of PPI network.

Figure 4. Toxicity profile of Ocimum tenuiflorum (Rama tulsi) and Ocimum tenuiflorum (Krishna tulsi).

Table 5. Docking report of Ocimum tenuiflorum (Rama tulsi) and Ocimum tenuiflorum (Krishna tulsi) toward PDB:5JSN.

OTRT with PDB:5JSN	ORKT with PDB:5JSN
-5.2 kcal/mol	-5.6 kcal/mol
LYS22 ARG26 ASP102 SER105 ARG106 ARG109 PHE112 ALA113 SER116 GLU152 VAL156 VAL159 GLU160 ASN163	YS5 LEU8 ASP9 LYS12 ARG92 LEU96 ASP3 PRO4 LYS5 GLN85 GLU88 ARG92

Figure 5. KEGG pathways of the hub-genes.