A Chemical Index Inspired by Biological Plastic Evolution: Valence‐Isoelectronic Series of Aromatics.

Torrens, Francisco

doi:10.1002/chin.200425231

Cited by 7 publications

(8 citation statements)

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“…An index inspired by biological plastic evolution [33,34] and fractal dimension analysis [35,36] improved the results. In the present study, the valence CT indices have been applied to the calculation of the dipole moment of phenyl alcohols, 4-alkylanilines and aliphatic amines.…”

Section: Introductionmentioning

confidence: 95%

Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers

Torrens

2004

Molecules

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Section: Introductionmentioning

confidence: 95%

Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers

Torrens

2004

Molecules

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“…In earlier publications, SCAP was used to compute the partition coefficients of porphyrins, phthalocyanines, benzobisthiazoles, fullerenes, acetanilides, local anesthetics (procaine analogues) [21], enzyme lysozyme [22], barbiturates, hydrocarbons (HCs) [23], polystyrene (PS) [24], Fe/S proteins [25], C-nanotubes (CNTs) [26], Dglucopyranoses, polyiodides, polyiodines, and crown ethers [27]. Bioplastic evolution (BPE) and quantitative structure-property relationships (QSPRs) were used for phenylalcohols, 4-alkylanilines [28], aromatics [29], phenylureas [30], pesticides [31], flavonoids [32], isoflavonoids [33], natural sesquiterpene lactones (STLs) [34], coffee chlorogenic acids (CGAs) [35], purine derivative alkaloid methylxanthines (Caff and its metabolites), alkaloid and predominant nicotine metabolite cotinine [36,37], and tea leaf infusions [38]. Mucoadhesive polymer hyaluronan (HA) favors transdermal penetration absorption of model drug Caff [39,40].…”

Section: Introductionmentioning

confidence: 99%

QSPR Prediction of Chromatographic Retention Times of Tea Compounds by Bioplastic Evolution

Torrens¹,

Castellano²

2018

The Dual Nature of Caffeine and Caffeine Related Drugs [Working Title]

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Structure-property relationships model the ultrahigh-performance liquid chromatographic retention times of tea compounds. Bioplastic evolution presents a viewpoint in evolutionary science. It conjugates the result of acquired characters and associations rising between three rules: evolutionary indeterminacy, morphological determination,andnatural selection. It is used to propose the coordination index, which is utilized to describe the retentions of tea constituents. In molecules, three properties allow computing the coordination descriptor: the molar formation enthalpy, molecular weight, and surface area. The result of dissimilar kinds of characteristics is examined: thermodynamic, steric, geometric, lipophilic, etc. The features are molar formation enthalpy, molecular weight, hydrophobic solvent-accessible surface area, decimal logarithm of the 1-octanol/water partition coefficient, etc. in linear and quadratic associations. The formation enthalpy, molecular weight, hydrophobic surface, partition, etc. differentiate the molecular structures of tea components. Feeble quadratic associations result between partition, hydrophobic surface and retention. The morphological and coordination descriptors complete the associations.

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“…In earlier publications, SCAP was applied for partition coefficients of porphyrins, phthalocyanines, benzobisthiazoles, fullerenes, acetanilides, local anesthetics [27], lysozyme [28], barbiturates, hydrocarbons [29], polystyrene [30], Fe-S proteins [31], C-nanotubes [32] and D-glucopyranoses [33]. Bioplastic evolution was applied to phenylalcohols, 4-alkylanilines [34], valence-isoelectronic series of aromatics [35], phenylurea herbicides [36,37], pesticides [38,39], methylxanthines and cotinine [40,41]. Quantitative structure-activity/property relationships (QSARs/QSPRs) were applied to isoflavonoids [42] and sesquiterpene lactones [43].…”

Section: Introductionmentioning

confidence: 99%

QSRP Prediction of Retention Times of Chlorogenic Acids in Coffee by Bioplastic Evolution

Torrens¹,

Castellano²

2017

Quantitative Structure-Activity Relationship

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Caffeoyl-, feruloyl-and dicaffeoylquinic (chlorogenic) acids in infusions from green and medium roasted coffee beans were identified and quantified by reverse phase liquid chromatography. The chromatographic retention times of chlorogenic acids in coffee are modeled by structure-property relationships. Bioplastic evolution is a view in evolution that conjugates the result of acquired features, and relationships that come out between the principles of evolutionary indeterminacy, morphological determination, and natural selection. Here, it is used to invent the coordination index, which is utilized to typify chlorogenic acids chromatographic retention times. The factors utilized to compute the co-ordination index are the standard molar formation enthalpy, molecular bare, and hydrophobic solvent-accessible surface areas, as well as fractal dimensions. The morphological and coordination indices provide strong correlations. Effect of different types of features is analyzed: thermodynamic, geometric, fractal, etc. Properties are molar formation enthalpy, bare molecular surface area, etc., in linear correlation models. Formation enthalpy, etc. distinguish chlorogenic acids molecular structures.

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A Chemical Index Inspired by Biological Plastic Evolution: Valence‐Isoelectronic Series of Aromatics.

Cited by 7 publications

References 1 publication

Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers

Valence Topological Charge-Transfer Indices for Dipole Moments: Percutaneous Enhancers

QSPR Prediction of Chromatographic Retention Times of Tea Compounds by Bioplastic Evolution

QSRP Prediction of Retention Times of Chlorogenic Acids in Coffee by Bioplastic Evolution

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