In silico docking and target prediction of stigmasterol extracted from Chrysanthemum hortorum
DOI:
https://doi.org/10.60988/p.v37i2S.183Keywords:
MOE software; in silico study; hPXR; 7N4V; 7AXKAbstract
This in silico study explores the therapeutic potential of stigmasterol (a phytosterol identified in Chrysanthemum hortorum via gas chromatography mass spectrometry; GC-MS) through computational docking against 14 proteins predicted using SwissTargetPrediction. These proteins, implicated in various cancers and metabolic pathways, were retrieved from the Protein Data Bank (PDB) and were analysed using the Molecular Operating Environment (MOE) software. Stigmasterol exhibited high binding affinities with key targets, notably 7N4V (Niemann-Pick C1-like 1; NPC1L1) and 7AXK (the ligand-binding domain of the human pregnane X receptor; hPXR), with ΔG values of -9.2442 and -9.0119 kcal/mol, respectively. Hydrophobic interactions involving residues such as TRP, TYR, PHE, and ILE enhanced ligand stability, while water-mediated contacts (particularly those observed in 4EY7 and 2ZNN) contributed to binding specificity. These findings suggest stigmasterol’s potential to modulate cancer-associated pathways, especially those of hormone-sensitive cancers, by influencing cholesterol metabolism and nuclear receptor signalling.
References
1. Al-Taha H.A.A., Mazine L.H.M. Impact of osmotic stress peg and sucrose on callus growth and adventitious micro shoots regeneration of Chrysanthemum hortorum hort. cv. dwarf in in vitro condition. Plant Arch. 20(s2), 347–352, 2020.
2. Ma Y.P., Zhao L., Zhang W.J., Zhang Y.H., Xing X., Duan X.X., et al. Origins of cultivars of Chrysanthemum: evidence from the chloroplast genome and nuclear LFY gene. J. Syst. Evol. 58, 925–944, 2020. DOI: 10.1111/jse.12682
3. Marchyshyn S., Polonets O., Tkachuk N., Nakonechna S., Harnyk M., Yurkiv V. Study of antimicrobial effect of Chrysanthemum hortorum Bailey pectoral variety flowers and leaves. Pharmacol. Online 3, 1957–1965, 2021.
4. Biswas P.K., Paul K.B., Henderson J.H.M. Effect of Chrysanthemum plant extract on flower initiation in short-day plants. Physiol. Plant. 19, 875–882, 1966. DOI: 10.1111/j.1399-3054.1966.tb07077.x
5. Choi J.M., Lee E.O., Lee H.J., Kim K.H., Ahn K.S., Shim B.S., et al. Identification of campesterol from Chrysanthemum coronarium L. and its antiangiogenic activities. Phytother. Res. 21(10), 954–959, 2007. DOI: 10.1002/ptr.2189
6. Al-yassery H.K., Kadhim E.J. Isolation and characterization of a tetrahydroprotoberberine alkaloid from Crassula ovata. Rev. Clin. Pharmacol. Pharmacokinet. Int. Ed. 38(s2), 101–104, 2024. DOI: 10.61873/IJZC4054
7. Redinger R.N. Nuclear receptors in cholesterol catabolism: molecular biology of the enterohepatic circulation of bile salts and its role in cholesterol homeostasis. J. Lab. Clin. Med. 142(1), 7–20, 2003. DOI: 10.1016/S0022-2143(03)00088-X
8. Ramalingam P.S., Elangovan S., Mekala J.R., Arumugam S. Liver X receptors (LXRs) in cancer – an Eagle’s view on molecular insights and therapeutic opportunities. Front. Cell Dev. Biol. 12, 1386102, 2024. DOI: 10.3389/fcell.2024.1386102
