Mucoadhesive Polymer Hyaluronan as Biodegradable Cationic/Zwitterionic-Drug Delivery Vehicle

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

2018

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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.

Section: Introductionmentioning

confidence: 99%

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

Torrens¹,

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

2018

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“…Quantitative structure-activity/property relationships (QSARs/QSPRs) were applied to isoflavonoids [42] and sesquiterpene lactones [43]. Mucoadhesive polymer hyaluronan, as biodegradable cationic and zwitterionic-drug delivery vehicle, favors transdermal penetration absorption of caffeine (Caff) [44,45]. The present report describes QSPR analysis and estimation of CGAs chromatographic retention times.…”

Section: Introductionmentioning

confidence: 99%

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

Torrens¹,

Quantitative Structure-Activity Relationship

2017

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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.

Computational Study of Nanosized Drug Delivery from Cyclodextrins, Crown Ethers and Hyaluronan in Pharmaceutical Formulations

Torrens

2015

CTMC

The problem in this work is the computational characterization of cyclodextrins, crown ethers and hyaluronan (HA) as hosts of inclusion complexes for nanosized drug delivery vehicles in pharmaceutical formulations. The difficulty is addressed through a computational study of some thermodynamic, geometric and topological properties of the hosts. The calculated properties of oligosaccharides of D-glucopyranoses allow these to act as co-solvents of polyanions in water. In crown ethers, the central channel is computed. Mucoadhesive polymer HA in formulations releases drugs in mucosas. Geometric, topological and fractal analyses are carried out with code TOPO. Reference calculations are performed with code GEPOL. From HA to HA·3Ca and hydrate, the hydrophilic solvent-accessible surface varies with the count of H-bonds. The fractal dimension rises. The dimension of external atoms rises resulting 1.725 for HA. It rises going to HA·3Ca and hydrate. Nonburied minus molecular dimension rises and decays. Hydrate globularity is lower than O(water), Ca(2+) and O(HA). Ca(2+) rugosity is smaller than for hydrate, O(HA) and O(water). Ca(2+) and O(water) accessibilities are greater than hydrate. Conclusions are drawn on: (1) the relative stability of linear/cyclic and shorter/larger polymers; (2) the atomic analysis of properties allows determining the atoms with maximum reactivity.