Abstract
Natural compounds commonly found in foods may contribute to protect cells against the deleterious effects of inflammation. These anti-inflammatory properties have been linked to the modulation of transcription factors that control expression of inflammation-related genes, including the inducible nitric oxide synthase (iNOS), rather than a direct inhibitory action on these proteins. In this study, forty two natural dietary compounds, known for their ability to exert an inhibitory effect on the expression of iNOS, have been studied in silico as docking ligands on two available 3D structures for this protein (PDB ID: 3E7G and PDB ID: 1NSI). Natural compounds such as silibinin and cyanidin-3-rutinoside and other flavonoids showed the highest theoretical affinities for iNOS. Docking affinity values calculated for several known iNOS inhibitors significatively correlated with their reported half maximal inhibitory concentrations (R = 0.842, P < 0.0001), suggesting the computational reliability of the predictions made by our docking simulations. Moreover, docking affinity values for potent iNOS inhibitors are of similar magnitude to those obtained for some studied natural products. Results presented here indicate that, in addition to gene expression modulation of proteins involved in inflammation, some chemicals present in food may be acting by direct binding and possible inhibiting actions on iNOS.
Highlights
The intake of natural dietary bioactive compounds is associated with low incidence of many diseases
Several molecules showed affinity values at least two units greater than the average obtained for all tested compounds, suggesting those may be efficient ligands for inducible nitric oxide synthase (iNOS)
The best docking results were observed for cyanidin-3rutinoside (−9.3 kcal/mol for Protein Data Bank (PDB) ID: 3E7G, and −9.5 kcal/mol for PDB ID: 1NSI) and silibinin (−9.5 kcal/mol for PDB ID: 3E7G, and −9.2 kcal/mol for PDB ID: 1NSI)
Summary
The intake of natural dietary bioactive compounds is associated with low incidence of many diseases. Among most common food-related compounds of particular importance as anti-inflammatory drugs, flavonoids play a pivotal role. These chemicals are a large and diverse group of plant compounds that chemically are derivatives of the benzo-γ-pyrone ring, contain phenolic and pyran groups, conjugation between rings A and B, and differ according to their hydroxyl, methoxy and glycosidic side groups [9]. Flavonoids are mainly found as 3-O-glycosides (anthocyanins) and polymers [10] These natural compounds have received significant interest due to their known biological properties, in particular the prevention of inflammation [11], cancer [12], and cardiovascular diseases [13]. In this study, docking methods were used to theoretically evaluate the ability of 42 natural bioactive compounds, known to regulate human iNOS mRNA expression, to bind this protein
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