Abstract
Widely used in global households, fenugreek is well known for its culinary and medicinal uses. The various reported medicinal properties of fenugreek are by virtue of the different natural phytochemicals present in it. Regarded as a promising target, interleukin 2 receptor subunit alpha (IL2Rα) has been shown to influence immune responses. In the present research, using in silico techniques, we have demonstrated the potential IL2Rα binding properties of three polyphenol stilbenes (desoxyrhaponticin, rhaponticin, rhapontigenin) from fenugreek. As the first step, molecular docking was performed to assess the binding potential of the fenugreek phytochemicals with IL2Rα. All three phytochemicals demonstrated interactions with active site residues. To confirm the reliability of our molecular docking results, 100 ns molecular dynamics simulations studies were undertaken. As discerned by the RMSD and RMSF analyses, IL2Rα in complex with the desoxyrhaponticin, rhaponticin, and rhapontigenin indicated stability. The RMSD analysis of the phytochemicals alone also demonstrated no significant structural changes. Based on the stable molecular interactions and comparatively slightly better MM/PBSA binding free energy, rhaponticin seems promising. Additionally, ADMET analysis performed for the stilbenes indicated that all of them obey the ADMET rules. Our computational study thus supports further in vitro IL2Rα binding studies on these stilbenes, especially rhaponticin.
Highlights
Fenugreek (Trigonella foenum-graecum L.) belongs to the Fabaceae family and has been used as an important culinary ingredient in many households
One of them was between Lys31 and Arg36 and the other one between Ser64 and Pro101
Increased expression of IL2Rα leading to increased interaction with its host IL2 causes the activation of several pathways
Summary
Fenugreek (Trigonella foenum-graecum L.) belongs to the Fabaceae family and has been used as an important culinary ingredient in many households. 70 to 97 different species of fenugreek are being cultivated around the world [1]. Fenugreek contains a repertoire of phytochemicals and has been used for nutritional, nutraceutical, medicinal, and therapeutic purposes [2]. It has been used in the treatment of various disorders, such as cardiovascular diseases, hypercholesterolemia, hyperglycemia, cancer, Molecules 2022, 27, 1215 as cardiovascular diseases, hypercholesterolemia, hyperglycemia, cancer, liver ailments, and sexual disorders such as testosterone deficiency syndrome [1,3]. The collaboration of IL2 with its receptor, including IPIapArLLenrIMp322edwwaRarmKRRsoe-LncsArnhiααly/tidttaAi(eoineSe,vcaticnlpdK/eehsIcaoakLdsruRttTic,wfaoseod2ottA,cetasseiRirotvbdRtlntFsepamαnieadAan/utiaaetndery(ehkMsSstpievhess[nei/salr1blReEeawmetoo1pdirertvAKtisee]asriadie.tacledoi/Fytarene)Ehnl/sEatoutpeMpevwolsRutukotaiehco[EdatiKfkatva1ncariydKeeIe,eno1tLfsnm2vrna]/mocr2E.aceneterritelsrREeearh[gdIs1sscc)[fvLKaue,1re4aSpita2lo,sp2,ndoTa1an.uma,trcueAt15tTdoneeceint3]Tehrghrpcd,c]pcnseo5u.sterea,ohtSuemlWclpsssaoTfvelboruate[rliAshluoer1eotscluteiham2unThuhlasrbc,ewik5s1eventeaoeps3aridalsapsrveaml]rrtyala.vcupepalptsseiWthevildyoha.huuoriao,iafTwronahkreonlrv)elhusieyarodlisitsmusmevsyhhfpImsLapsaesaIsiop,.aLlesat2rrntpuh,Toavl2Rhsaslrpodllhehαeewnyiommryifuo,md-etaeeiseosewsrtarllp,ihpselea,snpenhptesvhtmlihc-rpiacuetacIooouesisLocaontfmnlleiilrnie2degsalcf,edlasRshei,lmcesnsel,rbohαeevuym,aglopxwraaucetoeilpavtigthnsnenaoovelerpeclgsrdneeaenu,eItbm,rss,lL,cieledeesbnehi,2toxsxieaerschotuReplnperllheenahlucaαrrycAerdheaesdPuoestsvip-oMipIfn,lassnae3evrioiIhnogLssKoeoeLbreddlnrntsI/2ed(atee-LutaheRndAoteixd2cclnoerαef--ltuRKfcbootαikTeesrf,,, neeidnshitboitbieonexopflIoLr2ed[1[41,61]5.], the research for IL2Rα-specific small molecules still needs to be exCpolomrepdu[t1e6r-]a.
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