How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation
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ORIGINAL RESEARCH
How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation Bachir Zouchoune 1,2 Received: 28 May 2020 / Accepted: 10 July 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract DFT/B3LYP calculations have been performed on series of molecules of natural products containing cinnamon and citrus, namely, cinnamic aldehyd, ascorbic acid and hesperidin. This theoretical investigation predicts the biological activities of mixtures between cinnamon and ascorbic acid and between cinnamon and hesperidin based on already proven values for these molecules. The strength of the intermolecular interactions is evaluated in term of energy decomposition of the total interaction energy ΔEint between molecules, which are mainly governed by electrostatic interactions. The HOMO–LUMO gaps explain that the possible charge transfer interactions that take place within the molecules are responsible for the molecular reactivity of the studied molecules. The chemical hardness, the chemical potential and the electrophilicity indexes are good indicators for biological activities showing their improvement to that of cinnamon itself. The mixture of hesperidin and cinnamon could be an excellent blood thinner with the regard to its polarity’s enhancement. Keywords DFT calculations . Energy decomposition analysis . Hydrogen bond interactions . Biological activities
Introduction Human body necessitates a good immunity to fight and resist against viruses; in fact, a vitamin-rich diet is highly recommended daily. Vitamins with important biological properties contained in natural products are countless, particularly in vegetables and fruits. Among these products are the cinnamon, vitamin C and hesperidin, which are much known for their benefits. The cinnamon is known for its many virtues, where most important portion of the essential oil is composed of cinnamic aldehyde [1]. This latter is responsible for the taste and odour of cinnamon. Cinnamon has been used as medicine around the world because of its health advantages. Cinnamic adehyde is an active compound isolated from the stem bark of cinnamon, an oriental herb. The cinnamic
* Bachir Zouchoune [email protected] 1
Unité de Recherche de Chimie de l’Environnement et Moléculaire Structurale, Université de Constantine (Mentouri), 25000 Constantine, Algeria
2
Laboratoire de Chimie Appliquée et Technologie des Matériaux, Université Larbi Ben M’hidi Oum el Bouaghi, 04000 Oum El Bouaghi, Algeria
aldehyde has been shown to possess antihyperglycemic activity in diabetic rats [2, 3] an inhibition property of tumour cell propagation [4, 5], antioxidative [6] and anti-inflammatory activities [7]. Cinnamic aldehyde dimerization has been reported to hinder tumour cell development [8]. Antiviral activity of cinnamon bark was revealed to be efficient against influenza virus [9]. Antiviral drugs propose the principal line of defence for virus pandemic, when vaccines are not available in time [10]. Other
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