Frontiers in Computational Chemistry

Volume: 4

Molecular Classification of Caffeine, Its Metabolites and Nicotine Metabolite

Author(s): Francisco Torrens and Gloria Castellano

Pp: 184-224 (41)

DOI: 10.2174/9781681084411118040007

* (Excluding Mailing and Handling)


Methylxanthines (caffeine and its metabolites) and cotinine were analyzed by liquid chromatography–tandem mass spectrometry in man blood and urine. Retention times are represented by structure–property relationships. Biological plastic evolution is an evolutionary approach combining the result of acquired features and evolutionary indeterminacy–morphological determination–natural selection principles. Its use in planning co-ordination descriptor gives powerful associations. The objective is to develop a structure–property relation for qualitative and quantitative prediction of xanthines retentions. Results contribute to xanthines relation prediction in man blood and urine samples. Code MOPAC-AM1 allows molar formation enthalpy, and TOPO, fractal indices, which show that for a given atom, energies and dimensions are sensitive to the presence in the molecule of functional groups. Formation enthalpy, fractal dimensions, etc. differentiate xanthines. Parameters needed for co-ordination descriptor are formation enthalpy, molecular weight and bare surface area. Categorization procedures are founded on information entropy and making. Xanthines allow a structural classification by the figures of C+N+O and O atoms. Dissimilar performance depend on the figure of C+N+O atoms. The innovation of the method is that two count descriptors result connected to retention time. On using classification algorithms in modest-extent collections, too much outcomes result matching to information, bearing a combinatorial explosion. Notwithstanding, equipartition conjecture chooses a criterion from categorization among hierarchical trees. Information entropy allows categorizing molecules in accord with principal components analyses. Hierarchical cluster and principal components analyses categorize xanthines into three groupings and produce acceptable performance. Categorization benefit results in estimating retention times for substances not comprised in the grouping. Caffeine is a drug model because it is one of the most studied medicines. It is the world’s most widely consumed psychoactive drug. Theobromine serves as lead for drugs development.

Keywords: Molecular classification, Information entropy, Entropy production, Equipartition conjecture, Principal components analysis, Cluster analysis, Metabolite, Clinical analysis, Caffeine, Nicotine, Xanthine, Cotinine.

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