Computational Analysis of 31 Selected Trigonella foenum-graecum (Fenugreek) Phytochemicals as Modulating Agents of Human Lutropin and Follicle Stimulating Hormone

Vijayalakshmi Thirunavukarasu; B S Sachin; Biswajit Das; Radhakrishnan Narayanaswamy

doi:10.5530/pres.20260167

Article

Computational Analysis of 31 Selected Trigonella foenum-graecum (Fenugreek) Phytochemicals as Modulating Agents of Human Lutropin and Follicle Stimulating Hormone

Vijayalakshmi Thirunavukarasu¹, B S Sachin¹, Biswajit Das¹, Radhakrishnan Narayanaswamy¹^★★ Corresponding author

¹Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Saveetha University, Thandalam, Chennai, Tamil Nadu, INDIA.

CORRESPONDENCE

Radhakrishnan Narayanaswamy

Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences (Deemed to be University), Saveetha University, Thandalam, Chennai-602105, Tamil Nadu, INDIA.

kishnanbio07@gmail.com

Received: 02-09-2025; Revised: 28-10-2025; Accepted: 15-12-2025.

Volume 18, Issue 2 · pp. 483–493 · PUBLISHED Apr-Jun 2026 · DOI: 10.5530/pres.20260167

View on Pharmacogn. Res. original site ↗

ABSTRACT

Background and Objectives Trigonella foenum-graecum (Fenugreek) has well known for various pharmacological activities. In the current investigation, we aimed to study 31 chosen phytoconstituents of T. foenum-graecum (Fenugreek) as potent modulating agents of human lutropin subunit beta (hLH beta) and human Follicle Stimulating Hormone (hFSH) using docking method. Materials and Methods The 31 chosen constituents of T. foenum-graecum (Fenugreek) were studied on the docking behaviour of hLH beta and hFSH by using the Swiss dock method. Results The docking analysis showed that Graecunin (E) of T. foenum-graecum (Fenugreek) has exhibited the highest binding energy (-9.98 and -10.30 kcal/mol) with the hLH beta and hFSH respectively. Conclusion Thus, the current finding gives new in sight about the 31 selected ligands of T. foenum-graecum (Fenugreek) as potent modulating agents of human lutropin subunit beta (hLH beta) and human follicle stimulating hormone (hFSH), which will help in managing Polycystic Ovary Syndrome (PCOS) related disorders.

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INTRODUCTION

Trigonella foenum-graecum (Fenugreek) belongs to Fabaceae (pea) family and which is native to Central Asia, Western Asia, Mediterranean region, Northern Africa and South-Eastern Europe (Singh et al., 2022). Till date 135 Trigonella species have been reported these include Trigonella arcuata, Trigonella caelesyriaca, Trigonella capitata, Trigonella cancellata, Trigonella cariensis, Trigonella cassia, Trigonella cephalotes, Trigonella cilicica, Trigonella corniculata, Trigonella cretica, Trigonella cylindracea, Trigonella filipes, Trigonella foenum-graecum, Trigonella gladiata, Trigonella isthmocarpa, Trigonella kotschyi, Trigonella lycica, Trigonella macrorrhyncha, Trigonella mesopotamica, Trigonella monospeliaca, Trigonella plicata, Trigonella procumbens, Trigonella pseudocapitata, Trigonella sibthorpii, Trigonella smyrnea, Trigonella spicata, Trigonella spinosa, Trigonella spruneriana, Trigonella strangulata, Trigonella velutina, Trigonella velutinoides (Akan et al., 2020).

Among above mentioned Trigonella species, Trigonella foenum-graecum (Fenugreek) is one of the well-known species used for more 100 years in the Iranian traditional medicine (Hajimehdipoor et al., 2010). The vernacular names for Trigonella foenum-graecum (Fenugreek) are “Fenugrec” in French, “Bockshornklee” in Germany, “Methi” in Hindu, “Kelabet” in Indonesia, “Fieno Greco” in Italy, “Venthiam” in Maldives, “Penantazi” in Myanmar, “Fenegriek” in Netherlands, “Fenacho” in Portuguese, “Fenugreco” in Spanish (Tewari et al., 2024). Different plant parts of T. foenum-graecum (Fenugreek) are traditional used as follows i) whole seeds and dried plants are used as pest and insect repellents for grain storage; ii) seeds are used as tonic and blood glucose lowering; iii) young seedling are consumed as vegetable; iv) aerial part of plants are used as animal feed; v) seeds are used as raw material for diosgenin (steroid) isolation; vi) whole plant is used as organic manure and also used to improve soil fertility; vii) seed powder is used as food flavor agents (Moradi kor et al., 2013).

Trigonella foenum-graecum (Fenugreek) has been reported to possess various biological activities such as anti-bacterial, anti-diabetic, anti-cancer, anti-cholesterolemic, anti-hypertensive, anti-inflammatory, anti-obesogenic, anti-oxidant, anti-tumor, anti-ulcer, carminative, emollient, expectorant, febrifuge, galactogogue, hepato-protective, immune-modulatory, laxative, parasiticide (Moradi kor et al., 2013, Anand Swaroop et al., 2017, Alu’datt et al., 2024, Bakhtiar et al., 2024).

The previous reports engaged us to carry out the present investigation on 31 chosen constituents which includes 1) 4-amino benzoic acid; 2) Carpaine; 3) Chlorogenic acid; 4) Coumarin; 5) Daidazein; 6) 3, 7-o-dimethylquercetin; 7) Diosgenin; 8) Ellagic acid; 9) Fenugreekine; 10) Fenugrin B; 11) Ferulic acid; 12) Gentianine; 13) Graecunin (E); 14) Hesperidin; 15) Hydroxy benzoic acid; 16) Hydroxy tyrosol; 17) 4-Hydroxyisoleucine; 18) Isoquercetin; 19) Isorhamnetin; 20) Kaempferol; 21) Kaempferol 3-(2-p- coumarylglucoside); 22) Luteolin; 23) 3- o-Methylquercetin; 24) Naringenin; 25) Naringin; 26) Neurin; 27) Prunin; 28) Quercetin; 29) Rosmarinic; 30) Standard drug Orlistat; 31) Trigonelline and 32) Trimethylamine.

These above said T. foenum-graecum (Fenugreek) phytoconstituents were aimed to investigate on the docking analysis of human lutropin subunit beta (hLH beta) and human Follicle Stimulating Hormone (hFSH) by using the swissdock method, which helps in developing anti-PCOS agents for managing PCOS related disorders.

MATERIALS AND METHODS

Ligand preparation

The chemical structures of 31 T. foenum-graecum (Fenugreek) ligands were selected based on earlier reports (Wani and Kumar, 2018, Syed et al., 2020, Salam et al., 2023, Mekky et al., 2024, Zhao et al., 2024), which includes 1) 4-amino benzoic acid (CID 978); 2) Carpaine (CID 442630); 3) Chlorogenic acid (CID 1794427); 4) Coumarin (CID 323); 5) Daidzein (CID 5281708); 6) 3, 7-o-dimethylquercetin (CID 5316900); 7) Diosgenin (CID 99474); 8) Ellagic acid (CID 5281855); 9) Fenugreekine (CID 444170); 10) Fenugrin B (CID 5280704); 11) Ferulic acid (CID 445858); 12) Gentianine (CID 354616); 13) Graecunin (E) (CID 156783); 14) Hesperidin (CID 10621); 15) Hydroxy benzoic acid (CID 135); 16) Hydroxy tyrosol (CID 82755); 17) 4-Hydroxyisoleucine (CID 2773624); 18) Isoquercetin (CID 5280804); 19) Isorhamnetin (CID 5281654); 20) Kaempferol (CID 5280863); 21) Kaempferol 3-(2-p- coumarylglucoside) (CID 44258861); 22) Luteolin (CID 5280445); 23) 3- o-Methylquercetin (CID 5280681); 24) Naringenin (CID 439246); 25) Naringin (CID 442428); 26) Neurin (CID 10042); 27) Prunin (CID 92794); 28) Quercetin (CID 5280343); 29) Rosmarinic (CID 5315615); 30) Standard drug Orlistat (CID 3034010); 31) Trigonelline (CID 5570) and 32) Trimethylamine (CID 1146) were downloaded from PubChem compound database. These 31 selected T. foenum-graecum (Fenugreek) structures were drawn and prepared by using ChemDraw 2D and 3D software tools (Kumaraswamy et al., 2023). Thus, these prepared three-dimensional structures were used for further studies (swissdock).

Preparation of target enzymes

The 3-D [three-dimensional] structure of human lutropin subunit beta [hLH beta] (UniProt^▼ AF- P01229) and human follicle stimulating hormone [hFSH] (PDB^▲▲ ID: 1XWD with a resolution of 2.92 A^ᵒ) was downloaded from UniProt^▼ and ^▲▲Protein Data Bank (PDB) databases respectively. ‘B’ chain of hFSH was prepared independently by removing other chains, ligands, and even the crystallographically observed “water” [H₂O] molecules by using UCSF Chimera software tool (Arulselvan et al., 2024).

ADMET analysis

‘ADMET’ [absorption, distribution, metabolism, excretion and toxicity] analysis was performed for 31 selected T. foenum-graecum (Fenugreek) phytoconstituents through the “pkCSM” (freely available) web server (Prakash et al., 2023).

Docking study

A docking studies was performed for 31 selected phytoconstituents of T. foenum-graecum (Fenugreek) with two target proteins (hLH and hFSH) using the Swissdock free web server.^[16^] Finally, PLIP (Protein-Ligand Interaction Profiler) free online server was utilized to analysis the binding site of best-docked pose for each ligand (Srinivasan et al., 2023).

RESULTS

Table 1 shows the results of the Absorption and Distribution (AD) analysis of 31 selected T. foenum-graecum (Fenugreek) ligands, in which three ligands (Fenugreekine, Graecunin (E) and Naringin) were predicted to have poor intestinal absorption property. Similarly, two ligands (Diosgenin and Kaempferol 3-(2''-p-coumarylglucoside)) of T. foenum-graecum (Fenugreek) were predicted to have both plasma-glycoprotein- I and II inhibitory effect (as shown in Table 1).

Table 1: Absorption and Distribution analysis (AD) of 31 chosen Trigonella foenum-graecum (Fenugreek) ligands using the pkCSM online server.

Ligands	WS^*	IA^♦	SP^■	P-gp¹	P-gpI²	P-gpII³	VDss^***	FU^*	BBB^**
4- amino benzoic acid	-1.907	81.966	-2.731	No	No	No	-1.608	0.59	-0.389
Carpaine	-4.724	91.891	-2.782	Yes	No	No	0.812	0.378	-0.351
Chlorogenic acid	-2.449	36.377	-2.735	Yes	No	No	0.581	0.658	-1.407
Coumarin	-1.517	97.344	-1.921	No	No	No	-0.143	0.367	-0.007
Daidzein	-3.793	94.839	-2.748	Yes	No	No	-0.172	0.107	-0.064
3,7-O-dimethylquercetin	-3.241	80.216	-2.735	Yes	No	No	0.644	0.061	-1.15
Diosgenin	-5.539	96.565	-3.39	No	Yes	Yes	0.426	0	0.2
Ellagic acid	-3.181	86.684	-2.735	Yes	No	No	0.375	0.083	-1.272
Fenugreekine	-2.891	7.386	-2.735	Yes	No	No	0.33	0.486	-2.804
Fenugrin B (Apigenin 7-O-beta-D-glucopyranoside)	-2.559	37.609	-2.735	Yes	No	No	0.342	0.218	-1.391
Ferulic acid	-2.817	93.685	-2.72	No	No	No	-1.367	0.343	-0.239
Gentianine	-1.27	98.525	-2.733	No	No	No	-0.086	0.476	-0.202
Graecunin (E)	-2.846	22.793	-2.735	Yes	Yes	No	-0.353	0.437	-2.227
Hesperidin	-3.014	31.481	-2.735	Yes	No	No	0.996	0.101	-1.715
Hydroxy tyrosol	-1.139	72.809	-2.893	No	No	No	-0.084	0.593	-0.39
4-hydroxyisoleucine	-2.887	62.88	-2.737	No	No	No	-0.517	0.478	-0.564
Hydroxyl benzoic acid	-1.877	83.961	-2.723	No	No	No	-1.557	0.592	-0.334
Isoquercetin	-2.925	47.999	-2.735	Yes	No	No	1.846	0.228	-1.688
Isorhamnetin	-3	76.014	-2.735	Yes	No	No	1.123	0.091	-1.135
Kaempferol	-3.04	74.29	-2.735	Yes	No	No	1.274	0.178	-0.939
Kaempferol 3-(2''-p-coumarylglucoside)	-2.941	45.927	-2.735	Yes	Yes	Yes	0.422	0.05	-1.688
Luteolin	-3.094	81.13	-2.735	Yes	No	No	1.153	0.168	-0.907
3-O-methylquercetin	-3.16	76.069	-2.735	Yes	No	No	0.217	0.067	-1.16
Naringenin	-3.224	91.31	-2.742	Yes	No	No	-0.015	0.064	-0.578
Naringin	-2.919	25.796	-2.735	Yes	No	No	0.619	0.159	-1.6
Neurin	-0.301	100	-2.819	Yes	No	No	0.267	0.791	-0.009
Prunin	-2.889	36.035	-2.735	Yes	No	No	0.035	0.19	-1.261
Quercetin	-2.925	77.207	-2.735	Yes	No	No	1.559	0.206	-1.098
Rosmarinic (Rosmarinic acid)	-3.059	32.516	-2.735	Yes	No	No	0.393	0.348	-1.378
Trigonelline	-1.931	96.44	-2.736	Yes	No	No	-0.758	0.857	-0.234
Trimethylamine	0.439	100	-2.76	Yes	No	No	0.321	0.061	-2.609

Table 2 shows the Metabolism, Excretion and Toxicity (MET) analysis of 31 selected T. foenum-graecum (Fenugreek) ligands, in which two ligands (Carpaine and Diosgenin) were predicted to have cytochrome P450 3A4 substrate binding effect. Interestingly, eleven ligands of T. foenum-graecum (Fenugreek) namely i) Coumarin, ii) Daidazein, iii) 3,7-O-dimethylquercetin, iv) Ellagic acid, v) Gentianine, vi) Isorhamnetin, vii) Kaempferol, viii) Luteolin, ix) 3-O-methylquercetin, x) Naringenin and xi) Quercetin were predicted to inhibit cytochrome P450 1A2 activity (as shown in Table 2).

Table 2: Metabolism, Excretion and Toxicity (MET) analysis of 31 chosen Trigonella foenum-graecum (Fenugreek) ligands using the pkCSM web server.

Ligands	Cytochrome P450 (CYP)	AMES^**	HT^***
2D6^*	3A4^♦	1A2^■	2C19^a	2C9^b	2D6^c	3A4^d
4- amino benzoic acid	No	No	No	No	No	No	No	No	No
Carpaine	No	Yes	No	No	No	No	No	No	No
Chlorogenic acid	No	No	No	No	No	No	No	No	No
Coumarin	No	No	Yes	No	No	No	No	No	No
Daidzein	No	No	Yes	Yes	Yes	No	No	No	No
3,7-O-dimethylquercetin	No	No	Yes	Yes	Yes	No	No	No	No
Diosgenin	No	Yes	No	No	No	No	No	No	No
Ellagic acid	No	No	Yes	No	No	No	No	No	No
Fenugreekine	No	No	No	No	No	No	No	No	No
Fenugrin B (Apigenin 7-O-beta-D-glucopyranoside)	No	No	No	No	No	No	No	No	No
Ferulic acid	No	No	No	No	No	No	No	No	No
Gentianine	No	No	Yes	No	No	No	No	No	Yes
Graecunin (E)	No	No	No	No	No	No	No	No	No
Hesperidin	No	No	No	No	No	No	No	No	No
Hydroxy tyrosol	No	No	No	No	No	No	No	Yes	No
4- hydroxyisoleucine	No	No	No	No	No	No	No	No	No
Hydroxyl benzoic acid	No	No	No	No	No	No	No	No	No
Isoquercetin	No	No	No	No	No	No	No	No	No
Isorhamnetin	No	No	Yes	No	No	No	No	No	No
Kaempferol	No	No	Yes	No	No	No	No	No	No
Kaempferol 3-(2''-p-coumarylglucoside)	No	No	No	No	No	No	No	No	No
Luteolin	No	No	Yes	No	Yes	No	No	No	No
3-O-methylquercetin	No	No	Yes	No	No	No	No	No	No
Naringenin	No	No	Yes	No	No	No	No	No	No
Naringin	No	No	No	No	No	No	No	No	No
Neurin	No	No	No	No	No	No	No	No	No
Prunin	No	No	No	No	No	No	No	No	No
Quercetin	No	No	Yes	No	No	No	No	No	No
Rosmarinic (Rosmarinic acid)	No	No	No	No	No	No	No	No	No
Trigonelline	No	No	No	No	No	No	No	No	No
Trimethylamine	No	No	No	No	No	No	No	No	No

Table 2 shows the toxicity analysis of 31 selected T. foenum-graecum (Fenugreek) ligands, in which one ligand (Hydroxy tyrosol) was predicted to possess AMES toxicity or mutagenicity.

The current docking analysis showed that Graecunin (E) has the Highest Binding Energy (HBE) (-9.98 kcal/mol) with the human lutropin subunit beta (hLH beta) protein. In contrast, Trimethylamine had the Lowest Binding Energy (LBE) (-5.08 kcal/mol) with the human lutropin subunit beta (hLH beta) protein (as shown in Table 3).

Table 3: The Swissdock binding energy analysis of 31 chosen Trigonella foenum-graecum (Fenugreek) ligands with the human lutropin subunit beta (hLH beta) protein using Swissdock method.

Ligand name	Swissdock binding energy (-kcal/mol)	Interactions of amino acid residues	Bond distance (H-A) in A^ᵒ	Bond distance (D-A) in A^ᵒ
4-Amino benzoic acid	-5.78	ARG 26 THR 60	2.26 2.81	3.12 3.72
Carpaine	-7.81	ASP 119	2.46	3.34
Chlorogenic acid	-6.9	TYR 79	3.23	3.73
Coumarin	-6.13	NI■
Daidzein	-6.58	ARG 114	2.61	3.3
3, 7-O-Dimethylquercetin	-7.06	CYS 54 TYR 79 ASP 119 HIS 126	3.07 3.26 and 2.94 2.2 1.97	3.85 4.02 and 3.41 3.11 2.81
Diosgenin	-7.81	CYS 77	1.99	2.92
Ellagic acid	-6.91	GLU 39 HIS 132 PRO 133	1.92 2.83 2.44	2.89 3.56 3.07
Fenugreekine	-9.21	CYS 54 CYS 77 THR 78 TYR 79 ASP 119 GLY 121 GLY 122 LYS 124 HIS 126	2.84 and 1.98 2.93 2.75 2.49 and 3.27 2.39 2.18 2.08 3.17 2.39	3.58 and 2.89 3.75 3.64 3.25 and 3.75 3.29 3.16 3.01 4.06 3.2
Fenugrin B (Apigenin 7-O-beta-D-glucopyranoside)	-7.8	GLU 39 TYR 79 SER 101 LYS 124	3.36, 3.34, 2.47 and 2.10 2.91 and 3.34 2.01 2.43 and 2.19	4.09, 4.09, 3.36 and 3.02 3.69 and 3.93 2.97 3.17 and 3.04
Ferulic acid	-6.21	NI■
Gentianine	-6.09	ARG 63 LEU 72	2.27 2.49	3.23 3.46
Graecunin (E)	-9.98	CYS 77 ASP 119 GLY 121	1.88 2.72 and 3.60 2.35 and 2.38	2.84 3.17 and 4.04 3.28 and 3.36
Hesperidin	-8.34	CYS 54 CYS 77 TYR 79 GLY 121	2.62 3.3 2.41 and 3.20 2.4	3.42 3.78 3.00 and 3.95 3.35
Hydroxy benzoic acid	-6.1	GLU 39 PRO 44 ASP 131 HIS 132	1.8 2.7 2.84 2.68	2.76 3.08 3.35 3.47
Hydroxy tyrosol	-6.14	ARG 26 CYS 58	2.07 1.93	2.98 2.89
4-Hydroxyisoleucine	-6.08	ARG 26 TYR 57 CYS 58	1.99 2.96 2.86	2.94 3.58 3.32
Isoquercetin	-8.25	CYS 54 GLY 56 CYS 58 CYS 77 THR 78 SER 118 ASP 119 GLY 121 LYS 124	1.72 and 1.95 2.89 3.3 2.53 3.03 and 3.58 3.14 and 3.35 1.95 3.35 2.99	2.67 and 2.89 3.32 3.84 3.41 3.93 and 3.93 3.77 and 3.77 2.92 3.98 3.68
Isorhamnetin	-6.89	GLY 56 THR 78 SER 118	2.49 and 2.29 2.64 2.83	3.38 and 3.00 3.24 3.56
Kaempferol	-6.79	GLU 39 GLY 42 PRO 133	1.98 2.96 2.08	2.89 3.7 2.99
Kaempferol 3-(2-p- coumarylglucoside)	-8.02	CYS 77 LYS 124 HIS 126	2.75 2.74 1.84 and 2.14	3.26 3.71 2.79 and 2.94
Luteolin	-7.11	THR 78 ARG 109 ARG 114 THR 117	1.96 3.1 3.11 3.16	2.89 3.99 3.68 3.51
3-O-Methylquercetin	-6.67	ASP 119	2.48	3.35
Naringenin	-6.66	ARG 114	2.61	3.3
Naringin	-8.31	CYS 54 CYS 58 CYS 77 TYR 79 ASP 119 GLY 121	2.74 and 2.04 2.57 2.72 3.12 2.25 2.9	3.44 and 2.94 3.54 3.37 3.91 2.94 3.23
Neurin	-6.63	ARG 22	2.14	2.96
Prunin	-7.72	CYS 54 CYS 58 VAL 75 THR 78 SER 118	3.05 3 3.09 3.13 3.37 and 2.53	3.79 3.83 3.96 4.1 4.02 and 3.32
Quercetin	-6.98	GLU 39 ASP 131 HIS 132 PRO 133	1.85 2.82 3.28 2.03	2.79 3.51 4.09 2.79
Rosmarinic (Rosmarinic acid)	-7.02	CYS 54 CYS 77 ASP 119	3.39 and 2.00 3.26 2.15	3.85 and 2.84 3.26 3.11
Trigonelline	-6.42	GLY 42	1.96	2.92
Trimethylamine	-5.08	NI■

Eight ligands (Diosgenin, Fenugreekine, Graecunin (E), Hesperidin, Isoquercetin, Kaempferol 3-(2-p- coumarylglucoside), Naringin and Rosmarinic) have shown interactions with CYS 77 amino acid residue of human lutropin subunit beta (hLH beta) protein. Similarly, six ligands (Chlorogenic acid, 3, 7-O-Dimethylquercetin, Fenugreekine, Fenugrin B, Hesperidin and Naringin) have shown interactions with TYR 79 amino acid residue of human lutropin subunit beta (hLH beta) protein (as shown in Table ). However, three ligands (Coumarin, Ferulic acid and Trimethylamine) did not show any hydrogen bond interactions with human lutropin subunit beta (hLH beta) protein.

The present swissdock analysis showed that Graecunin (E) has the Maximum Binding Energy (MBE) (-10.30 kcal/mol) with the human Follicle Stimulating Hormone (hFSH) protein. On the other hand, Trimethylamine had the Least Binding Energy (LBE) (-4.99 kcal/mol) with the human follicle stimulating hormone (hFSH) (as shown in Table 4).

Table 4: The Swissdock binding energy analysis of 31 chosen Trigonella foenum-graecum (Fenugreek) ligands with the human Follicle Stimulating Hormone (hFSH) protein using Swissdock method.

Ligand name	Swissdock binding energy (-kcal/mol)	Interactions of amino acids residues	Bond distance (H-A) in A^ᵒ	Bond distance (D-A) in A^ᵒ
4-amino benzoic acid	-5.97	ALA 11 TRP 27 CYS 28 TYR 74	3.32 and 1.99 2.39 1.95 2.65	3.87 and 2.88 3.39 2.85 3.27
Carpaine	-8.51	CYS 28 TYR 74	1.95 2.65	2.85 3.27
Chlorogenic acid	-7.3	CYS 28 THR 52 TYR 74	1.95 and 2.15 2.15 3.08	2.85 and 2.96 3.02 3.27
Coumarin	-6.09	CYS 28 TYR 74	1.95 2.65	2.85 3.27
Daidzein	-6.86	ALA 11 CYS 28 TYR 74	1.99 1.95 2.99	2.91 2.85 3.27
3,7-o-dimethylquercetin	-7.36	ALA 11 CYS 28 TYR 74 THR 92	2.84 1.95 2.65 2.75	3.44 2.85 3.27 3.63
Diosgenin	-8.34	CYS 28 CYS 51	1.95 1.97	2.85 2.94
Ellagic acid	-6.75	CYS 28 CYS 51 THR 52 TYR 74	1.95 2.37 2.55 2.65	2.85 3.15 3.3 3.27
Fenugreekine	-9.37	CYS 28 THR 52 PHE 53 TYR 74 ASP 93 THR 95 LEU 99 GLY 100	1.95 3.03 and 2.31 3.43 2.65 2.63 3.22 2.83 2.74	2.85 3.91 and 3.27 4.03 3.27 3.46 4.05 3.64 3.55
Fenugrin B (Apigenin 7-O-beta-D-glucopyranoside	-8.05	CYS 28 THR 50 CYS 51 TYR 58 TYR 74 THR 95	1.95 3.05 2.05 2.94 2.65 1.95 and 3.00	2.85 3.38 2.94 3.39 3.27 2.91 and 3.53
Ferulic acid	-6.47	CYS 28	1.95	2.85
Gentianine	-6.19	CYS 28 TYR 74	1.95 2.65	2.85 3.27
Graecunin (E)	-10.3	ALA 11 CYS 28 TYR 74 ASP 93 THR 95 VAL 96 GLY 98 GLY 100	2.68 1.95 2.65 2.02 and 3.30 3.24 and 2.95 2.32 3.27 2.16	3.39 2.85 3.27 2.95 and 3.86 4.09 and 3.72 3.02 4.05 2.98
Hesperidin	-9.27	CYS 28 TYR 74 ASP 93 LEU 99 GLY 100 TYR 103	1.95 2.65 3.16 2.33 2.35 2.07	2.85 3.27 3.52 3.26 3.18 2.8
Hydroxy benzoic acid	-5.98	ALA 11 TRP 27 CYS 28 TYR 74	3.34 and 2.02 2.42 1.95 2.65	3.89 and 2.90 3.32 2.85 3.27
Hydroxy tyrosol	-6.03	TRP 27 CYS 28 TYR 74	3.1 1.95 2.40 and 2.65	4.09 2.85 3.27 and 3.27
4-Hydroxyisoleucine	-7.15	CYS 28 TYR 74	1.95 2.65	2.85 3.27
Isoquercetin	-7.97	CYS 28 TYR 74 PRO 77 ASP 93 GLY 98 LEU 99 GLY 100 PRO 101	1.95 2.65 2.47 1.95 3.56 2.48 2.95 3.68	2.85 3.27 3.43 2.92 4.09 3.45 3.66 3.97
Isorhamnetin	-6.98	CYS 28 TYR 74 SER 91	1.95, 3.23 and 2.18 2.65 3.51	2.85, 3.99 and 3.03 3.27 4.09
Kaempferol	-6.94	ALA 11 CYS 28 TYR 74 SER 91	2.04 1.95 2.99 3.05	2.92 2.85 3.27 3.43
Kaempferol 3-(2-p- coumarylglucoside)	-8.74	ALA 11 CYS 28 TYR 74 ASP 93 GLY 98	3.07 1.95 2.65 3.11 2.5	3.78 2.86 3.27 4.01 3.47
Luteolin	-6.77	CYS 28 TYR 58 TYR 74	1.95 3.22 2.65	2.85 3.86 3.27
3- O-Methylquercetin	-7.29	CYS 28 CYS 51 TYR 58 TYR 74	1.95, 2.94 and 2.11 2.14 3.23 2.65	2.85, 3.73 and 2.94 3.1 3.86 3.27
Naringenin	-6.94	ALA 11 CYS 28 THR 52 TYR 74	3.41 1.95, 3.21 and 2.63 2.95 and 2.91 2.65	4.02 2.85, 3.96 and 3.04 3.79 and 3.79 3.27
Naringin	-8.59	CYS 28 TYR 74 PRO 77 GLY 98 LEU 99 GLY 100	1.95 2.65 2.23 3.77 2.32 2.25	2.85 3.27 3.19 4.09 3.1 3.09
Neurin	-6.41	CYS 28 ARG 44 TYR 74	1.95 1.95 and 2.25 2.65	2.85 2.83 and 2.93 2.27
Prunin	-7.47	CYS 28 CYS 51 TYR 74 THR 75 ASP 93	1.95 and 2.65 2.21 2.65 2.38 2.36	2.85 and 3.23 3.18 3.27 3.11 3.31
Quercetin	-7.03	CYS 28 TYR 74	1.95 and 1.95 2.65	2.85 and 2.853.27
Rosmarinic (Rosmarinic acid)	-7.43	ALA 11 CYS 28 TYR 74 GLY 98 GLY 100	2.94 and 2.06 1.95 and 3.40 2.59 and 1.99 2.752.65	3.55 and 2.87 2.85 and 4.09 3.27 and 2.94 3.55 3.39
Trigonelline	-5.81	TRP 27 CYS 28 TYR 74	2.63 1.95 2.65	3.57 2.85 3.27
Trimethylamine	-4.99	CYS 28TYR 74	1.952.65	2.853.27

Interestingly, all T. foenum-graecum (Fenugreek) ligands have shown interactions with CYS 28 amino acid residue of human Follicle Stimulating Hormone (hFSH) protein (as shown in Table 4).

DISCUSSION

According to Magdy Mohamady et al., (2018) had demonstrated that Trigonella foenum-graecum (fenugreek) seed supplementation as exhibited therapeutic potential in the letrozole induced Polycystic Ovary Syndrome (PCOS) female albino rats. On the other hand, Abbasi and Abbasi (2019) had reported good impact on menstrual cycle, maturation of eggs, reducing ovarian volume and infertility in Trigonella foenum-graecum (fenugreek) seeds treated women’s for three months duration. Similarly, Mirgaloybayat et al., (2024) had demonstrated better glycemic status, lipid profile and decreased hair loss in Trigonella foenum-graecum (fenugreek) seed supplemented women’s. Furthermore Shukla et al., (2024) had reported the insulin-sensitizing, glucose regulating, anti-obesity and anti-hyper-lipidemic effects of Furocyst (standardized Trigonella foenum-graecum seed extract) in women’s with Polycystic Ovary Syndrome (PCOS).

Prior to docking ADMET analysis was carried out in the present study, where Gentianine has been predicated to exhibit hepatotoxicity effect (as shown in Table 3). This finding was on par with previous report, where higher dose of Gentianine showed low toxicity to experimental rats (Arsala Mansoor, 2003). Similarly, Hydroxy tyrosol has been predicated to be positive for AMES toxicity analysis. This result was in excellent correlation with recent report, where Hydroxy tyrosol showed low toxicity at physiologically relevant concentrations (Wang et al., 2025).

In the current docking analysis, two ligands (Isoquercetin and Isorhamnetin) of fenugreek have exhibited interaction with GLY 56 amino acid residue of human lutropin subunit beta (hLH beta) protein. This result was in excellent agreement with earlier report (Essa et al., 2019). Similarly, four ligands (4-Hydroxyisoleucine, Isoquercetin, Naringin and Prunin) of fenugreek have shown interaction with CYS 58 amino acid residue of human lutropin subunit beta (hLH beta) protein. This finding was in good correlation with previous report (Essa et al., 2019). Furthermore, five ligands (Fenugreekine, Isoquercetin, Isorhamnetin, Luteolin and Prunin) of fenugreek have exhibited interaction with THR 78 amino acid residue of human lutropin subunit beta (hLH beta) protein. This result was in good agreement with earlier report (Bhatnager et al., 2024).

In the present investigation, six ligands (Fenugreekine, Graecunin (E), Hesperidin, Isoquercetin, Kaempferol 3-(2-p- coumarylglucoside) and Prunin) of fenugreek have exhibited interaction with ASP 93 amino acid residue of human Follicle Stimulating Hormone (hFSH). This result was in good correlation with previous report (Fox et al., 2001). Similarly, three ligands (Fenugreekine, Fenugrin B and Graecunin (E)) of fenugreek have shown interaction with THR 95 amino acid residue of human Follicle Stimulating Hormone (hFSH). The current finding was in good agreement with earlier report (Sonawani et al., 2013). Furthermore, Graecunin (E) and Hesperidin ligands have shown interaction with VAL 96 and TYR 103 amino acid residue of human Follicle Stimulating Hormone (hFSH) respectively. This result was in excellent correlation with previous report (Sonawani et al., 2013).

The present investigation is purely based on in silico (docking) approach which gives new understanding about the 31 chosen T. foenum-graecum (Fenugreek) phytochemicals and their potential interactions with two target [i) human lutropin subunit beta (hLH beta) and ii) human Follicle Stimulating Hormone (hFSH)] proteins. In addition, in vitro (hormonal) experimentally assays are needed to confirm their modulating activities of chosen Fenugreek phytochemicals.

CONCLUSION

In the current investigation, the 31 chosen Trigonella foenum-graecum (fenugreek) phytoconstituents have shown the potential to dock with two targeted human proteins (hLH beta and hFSH). Moreover, three ligands of fenugreek (Coumarin, Ferulic acid and Trimethylamine) do not exhibit any hydrogen bond interaction with hLH beta protein. Thus, the present finding provide new insight about the 31 chosen ligands of Trigonella foenum-graecum (fenugreek) as potent modulating agents of hLH beta and hFSH, which will aid in managing Polycystic Ovary Syndrome (PCOS) related disorders.

REFERENCES

As published

Showing references and in-text citations exactly as published.

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Cite this article

DOI10.5530/pres.20260167

SELECT FORMAT

Thirunavukarasu, V., Sachin, B. S., Das, B., & Narayanaswamy, R. (2026). Computational Analysis of 31 Selected Trigonella foenum-graecum (Fenugreek) Phytochemicals as Modulating Agents of Human Lutropin and Follicle Stimulating Hormone. Pharmacognosy Research, 18(2), 483–493. https://doi.org/10.5530/pres.20260167

[ref-1] 1.Abbasi, S. A.; Abbasi, K. S.. Efficacy studies of fenugreek seeds against polycystic ovarian syndrome. International Journal of Public Health. 2019;7(4):181–188. https://doi.org/10.21522/TIJPH.2013.07.04.Art020DOI GOOGLE SCHOLAR

[ref-2] 2.Akan, H.; Ekici, M.; Aytaç, Z.. The synopsis of the genus Trigonella L. (Fabaceae) in Turkey. Turkish Journal of Botan. 2020;44(6):670–693. https://doi.org/10.3906/bot-2004-63DOI GOOGLE SCHOLAR

[ref-3] 3.Alu’datt, M. H.; Rababah, T.; Al-Ali, S.; Tranchant, C. C.; Gammoh, S.; Alrosan, M. et al. Current perspectives on fenugreek bioactive compounds and their potential impact on human health: A review of recent insights into functional foods and other high value applications. Journal of Food Science. 2024;89(4):1835–1864. https://doi.org/10.1111/1750-3841.16970DOI GOOGLE SCHOLAR

[ref-4] 4.Arulselvan, A. J.; Manimuthu, M. S.; Narayanaswamy, R.. Molecular docking analysis of selected Urtica dioica constituents as human carbonic anhydrase II (hCA-II), human 11 beta-hydroxysteroid dehydrogenases type 1 (h11beta-HSD1), and human dual specificity phosphatase (hCDC25B) inhibitory agents. Cureus. 2024;16(2):Article e53886. https://doi.org/10.7759/cureus.53886DOI GOOGLE SCHOLAR

[ref-5] 5.Bagchi, D.; Swaroop, A.; Maheshwari, A.; Verma, N.; Tiwari, K.; Bagchi, M. et al. A novel protodioscin-enriched fenugreek seed extract (Trigonella foenum-graecum, family Fabaceae) improves free testosterone level and sperm profile in healthy volunteers. Functional Foods in Health and Disease. 2017;7(4):235–245. https://doi.org/10.31989/ffhd.v7i4.326DOI GOOGLE SCHOLAR

[ref-6] 6.Bakhtiar, Z.; Hassandokht, M.; Naghavi, M. R.; Mirjalili, M. H.. Variability in proximate composition, phytochemical traits and antioxidant properties of Iranian agro-ecotypic populations of fenugreek (Trigonella foenum-graecum L.). Scientific Reports. 2024;14(1):Article 87. https://doi.org/10.1038/s41598-023-50699-9DOI GOOGLE SCHOLAR

[ref-7] 7.Bhatnager, R.; Gaba, K.; Dang, A. S.. Comprehensive analysis of damage associated SNPs of luteinizing hormone and its receptor: A computational approach. American Journal of Reproductive Immunology. 2024;91(6):Article e13886. https://doi.org/10.1111/aji.13886DOI GOOGLE SCHOLAR

[ref-8] 8.Essa, N.; Abdelmoneiom, A. H.; Badawi, R. M.; Khair, A. M.; Anwer, R.; Ali, A. N et al. Bioinformatics analysis and the revelation of thirteen novel mutations in human LH-B gene related to PCOS. American Journal of Bioinformatics Research. 2019;9(2):45–55. https://doi.org/10.5923/j.bioinformatics.20190902.01DOI GOOGLE SCHOLAR

[ref-9] 9.Fox, K. M.; Dias, J. A.; Van Roey, P.. Three-dimensional structure of human follicle-stimulating hormone. Molecular Endocrinology. 2001;15(3):378–389. https://doi.org/10.1210/mend.15.3.0603DOI GOOGLE SCHOLAR

[ref-10] 10.Hajimehdipoor, H.; Sadat-Ebrahimi, S. E.; Amanzadeh, Y.; Izaddoost, M.; Givi, E.. Identification and quantitative determination of 4-hydroxyisoleucine in Trigonella foenumgraecum L. from Iran. Journal of Medicinal Plants. 2010;9(6):29–34.GOOGLE SCHOLAR

[ref-11] 11.Kumaraswamy, S.; Arumugam, G.; Pandurangan, A. K.; Prabhakaran, V. S.; Narayanaswamy, R.. Molecular docking analysis of organic acids (OA) from honey as modulators of human ferritin, transferrin, and hepcidin. Journal of Microbiology, Biotechnology and Food Sciences. 2023;12(5):Article e5743. https://doi.org/10.55251/jmbfs.5743DOI GOOGLE SCHOLAR

[ref-12] 12.Magdy Mohamady, N.; Hassan Refaat, S.; Habib, E. K.; Taha El-Sayed, G.. Effect of fenugreek seed extract (Trigonella foenum-graecum) in letrozole induced polycystic ovary syndrome in female albino rat [Trigonella foenum-graecum]. QJM. 2018;111(Suppl. 1):Article hcy200.087. https://doi.org/10.1093/qjmed/hcy200.087DOI GOOGLE SCHOLAR

[ref-13] 13.Mansoor, A.. Toxicological evaluation of the extracts and pure compound of Gentiana olivieri. Pakistan Journal of Biological Sciences. 2003;6(23):1949–1950. https://doi.org/10.3923/pjbs.2003.1949.1950DOI GOOGLE SCHOLAR

[ref-14] 14.Mekky, R. H.; Abdel-Sattar, E.; Abdulla, M.-H.; Segura-Carretero, A.; Al-Khayal, K.; Eldehna, W. M. et al. Metabolic profiling and antioxidant activity of fenugreek seeds cultivars’Giza 2′and “Giza 30”compared to other geographically-related seeds. Food Chemistry: X. 2024;24:Article 101819. https://doi.org/10.1016/j.fochx.2024.101819DOI GOOGLE SCHOLAR

[ref-15] 15.Mirgaloybayat, S.; Akbari Sene, A.; Jayervand, F.; Vazirian, M.; Mohazzab, A.; Kazerooni, M.. Comparison of the effect of fenugreek and metformin on clinical and metabolic status of cases with polycystic ovary syndrome: A randomized trial. Journal of Reproduction and Infertility. 2024;25(2):120–132. https://doi.org/10.18502/jri.v25i2.16040DOI GOOGLE SCHOLAR

[ref-16] 16.Moradi kor, Z; Bayati Zadesh, J.. Fenugreek (Trigonella foenum-graecum L.) as a valuable medicinal plant. International Journal of Advanced Biological and Biomedical Research. 2013;1(8):922–931.GOOGLE SCHOLAR

[ref-17] 17.Salam, S. G. A.; Rashed, M. M.; Ibrahim, N. A.; Rahim, E. A. A.; Aly, T. A. A.; Al-Farga, A.. Phytochemical screening and in vitro biological properties of unprocessed and household processed fenugreek (Trigonella foenum-graecum Linn.) seeds and leaves. Scientific Reports. 2023;13(1):Article 7032. https://doi.org/10.1038/s41598-023-31888-yDOI GOOGLE SCHOLAR

[ref-18] 18.Shukla, A.; Singh, R.; Gupta, A.; Goel, A.; Tiwari, K.; Singh, S. K.. Effect of Furocyst on lipid profile and insulin resistance across different categories of body mass index in women with polycystic ovarian syndrome (PCOS). Cureus. 2024;16(11):Article e74571. https://doi.org/10.7759/cureus.74571DOI GOOGLE SCHOLAR

[ref-19] 19.Singh, N.; Yadav, S. S.; Kumar, S.; Narashiman, B.. Ethnopharmacological, phytochemical and clinical studies on Fenugreek (Trigonella foenum-graecum L.). Food Bioscience. 2022;46(6):Article 101546. https://doi.org/10.1016/j.fbio.2022.101546DOI GOOGLE SCHOLAR

[ref-20] 20.Sonawani, A.; Niazi, S.; Idicula-Thomas, S.. In silico study on binding specificity of gonadotropins and their receptors: Design of a novel and selective peptidomimetic for human follicle stimulating hormone receptor. PLOS One. 2013;8(5):Article e64475. https://doi.org/10.1371/journal.pone.0064475DOI GOOGLE SCHOLAR

[ref-21] 21.Srinivasan, K.; Altemimi, A. B.; Narayanaswamy, R.; Vasantha Srinivasan, P.; Najm, M. A. A.; Mahna, N. et al. GC-MS, Alpha-amylase, and alpha-glucosidase inhibition and molecular docking analysis of selected phytoconstituents of small wild date palm fruit (Phoenix pusilla). Food Science and Nutrition. 2023;11(9):5304–5317. https://doi.org/10.1002/fsn3.3489DOI GOOGLE SCHOLAR

[ref-22] 22.Surya Prakash, V. S.; Radhakrishnan, N.; Vasantha-Srinivasan, P.; Veeramani, C.; El Newehy, A. S.; Alsaif, M. A. et al. In silico analysis of selected nutrition rich fruit of Bunch berry (Lantana camara) constituents as human acetylcholinesterase (hAchE), carbonic anhydrase II (hCA-II) and carboxylesterase 1 (hCES-1) inhibitory agents. Saudi Journal of Biological Sciences. 2023;30(12):Article 103847. https://doi.org/10.1016/j.sjbs.2023.103847DOI GOOGLE SCHOLAR

[ref-23] 23.Syed, Q. A.; Rashid, Z.; Ahmad, M. H.; Shukat, R.; Ishaq, A.; Muhammad, N. et al. Nutritional and therapeutic properties of fenugreek (Trigonella foenum-graecum): A review. International Journal of Food Properties. 2020;23(1):1777–1791. https://doi.org/10.1080/10942912.2020.1825482DOI GOOGLE SCHOLAR

[ref-24] 24.Tewari, A.; Singh, R.; Brar, J. K.. Pharmacological and therapeutic properties of Fenugreek (Trigonella foenum-graecum) seed: A review. The Journal of Phytopharmacology. 2024;13(2):97–104. https://doi.org/10.31254/phyto.2024.13203DOI GOOGLE SCHOLAR

[ref-25] 25.Wang, Z.; Lei, Z.; Zhang, H.; Liu, Z.; Chen, W.; Jia, Y. et al. From biosynthesis to legislation: A review of hydroxytyrosol’s biological functions and safety. International Journal of Molecular Sciences. 2025;26(10):Article 4470. https://doi.org/10.3390/ijms26104470DOI GOOGLE SCHOLAR

[ref-26] 26.Wani, S. A.; Kumar, P.. Fenugreek: A review on its nutraceutical properties and utilization in various food products. Journal of the Saudi Society of Agricultural Sciences. 2018;17(2):97–106. https://doi.org/10.1016/j.jssas.2016.01.007DOI GOOGLE SCHOLAR

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Computational Analysis of 31 Selected Trigonella foenum-graecum (Fenugreek) Phytochemicals as Modulating Agents of Human Lutropin and Follicle Stimulating Hormone

ABSTRACT

KEYWORDS

FULL TEXT

INTRODUCTION

MATERIALS AND METHODS

Ligand preparation

Preparation of target enzymes

ADMET analysis

Docking study

RESULTS

DISCUSSION

CONCLUSION

REFERENCES

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