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

Abstract

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.

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

“…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]. The present report explains QSPR examination and calculation of the retentions of tea compounds.…”

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

“…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.…”