Classification of stilbenoid compounds by entropy of artificial intelligence

Information entropy-based classification of triterpenoids and steroids from Ganoderma

“…Group g1111 with the greatest values of antioxidant potency corresponds to steroids with a 3-ketone conjugated with at least two carbon-carbon double bonds, e.g., ergosta-4,6,8(14),22-tetraen-3-one (3). This result can be explained because the presence of these conjugated double bonds stabilizes, by resonance, the corresponding radical and lends planarity to the structure, which increases the activity of these compounds, as was shown in previous publications of flavonoids and stilbenoids (Castellano et al, 2013(Castellano et al, , 2014.…”

“…The computational method was previously described and successfully applied to the classifications of polyphenolic (Castellano et al, 2012), flavonoid (Castellano et al, 2013) and stilbenoid (Castellano et al, 2014) compounds. The first step for quantifying the concept of similarity for triterpenoid and steroid molecules is to list their most important moieties with respect to the antioxidant activity of the substances.…”

“…The structure classification system used here is not a brandnew finding and has been widely applied for the analysis of other types of phytochemicals. In earlier publications, the molecular classification of 33 phenolic compounds derived from the cinnamic and benzoic acids based on chemical structure indices and their relationship to the antioxidant properties of Posidonia oceanica (Castellano et al, 2012), the categorization of 74 flavonoid molecules using information theory (Castellano et al, 2013) and the clustering of 66 stilbenoids by information entropy (Castellano et al, 2014) were reported and related to their antioxidant activity.…”

Molecular Classification of Eucalyptus camaldulensis and Mentha pulegium Oils Components

“…As entropy is feebly discerning for categorization, a stronger idea is included: its equipartition conjecture [31]. In earlier publications, the method was used in the classification of polyphenols [32], flavonoids [33], legumes [34], stilbenoids [35], triterpenoids, steroids [36], isoflavonoids [37], lactones [38,39] and artemisinins [40]. The aim of this report is to find features that help distinguish the chemical structures of EOs phytochemicals.…”

Quantitative Structure-Antileukemic Activity Models of stilbenoids: A Theoretical Study

“…Moreover, Z (cis) and E (trans) isomers of several analogues of stilbenes have been investigated, especially with regard to the effect of the stereochemistry of the olefinic double bond. It has been postulated and scientifically verified that the Z and E forms of stilbenes elicit different pharmacological activities (Castellano et al, 2014).…”