Abstract
Soy isoflavones have been reported as endocrine disruptors due to their ability to modulate the activity of estrogen receptors (ERs) in mammals; however, its ability to modulate other metabolic pathways is not entirely clear, which makes it necessary to identify new pharmacological targets that interact with these compounds present in soybean. In this work, a virtual screening was executed to identify potential targets of nine soy isoflavones, employing human proteins target from PharmMapper. The best 25 fit scores were selected and prepared for AutoDock Vina docking protocols. The results suggest that equol, daidzein and biochanin A, have the potential to interact with targets such as phenylethanolamine N-methyltransferase, sex hormone-binding globulin and vitamin D3 receptor, respectively. The validations of docking protocols showed good pose reproducibility (root-mean-square deviation (RMSD) ranged 0.001-3.854 Å) and a modest correlation between binding affinities and agonist concentration, AC50 (correlation coefficient (R) = 0.643, p < 0.001). Protein interaction network revealed that predicted targets for soy isoflavones are involved in different pathways, including neurotransmission, metabolism, and cancer remarking the need of a better understanding of the effects of these compounds on human health.
Highlights
The endocrine disruptors (EDs) are substances or exogenous mixtures that alter the function of the endocrine system, and cause adverse health effects in an organism or its progeny.[1,2,3] Those include a wide variety of anthropogenic and naturally occurring compounds that work through several mechanisms, from mimicking hormones to interaction with downstream signals.[4]
The results showed that soy isoflavones can interact with proteins present in different routes of hormonal metabolism, which agrees with the reported evidence that classifies these compounds as phytoestrogens
Inverse virtual screening and molecular docking protocols were employed to discover theoretical human protein targets for isoflavones found in soybean such as equol, daidzein and biochanin A which have the potential to interact with proteins such as PNMT, SHBG, and VDR
Summary
The endocrine disruptors (EDs) are substances or exogenous mixtures that alter the function of the endocrine system, and cause adverse health effects in an organism or its progeny.[1,2,3] Those include a wide variety of anthropogenic and naturally occurring compounds that work through several mechanisms, from mimicking hormones to interaction with downstream signals.[4]. Soybean is a common food for adults and infants that is rich in phytoestrogens, in particular isoflavones.[7] These natural products are derivatives of heterocyclic phenols that exhibit similar structure to estrogens. They are potent antioxidants.[8] Isoflavones include genistein, daidzein, equol, glycitein, biochanin A, among others.[9,10] Most of these compounds are known as selective estrogen receptor modulators (SERM), and modulator of critical pathways for growth and cell proliferation, an event that affects multiple organs.[11,12] The genistein inhibits the activity of protein tyrosine kinase (PTK).[13,14] In vitro assays have
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