In silico study on core-shell pseudodendrimeric glycoside structures in drug delivery related usages
| Autor: | Alireza Sabri, Rahim Ghadari |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
010405 organic chemistry
Hydrogen bond Lyxose Altrose Talose 010402 general chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry chemistry.chemical_compound Molecular dynamics chemistry Computational chemistry Ribose Drug delivery Materials Chemistry Idose Physical and Theoretical Chemistry |
| Zdroj: | Polyhedron. 160:10-19 |
| ISSN: | 0277-5387 |
| Popis: | Different glycoside based pseudodendrimeric (PD) structures were investigated computationally by using molecular dynamics approach. Studying were done at 37 and 42 °C to evaluate the response of the systems to the temperature. The monomers were attached to the C60 to create G4–6 structures. Studying Rg values cleared that structures show a response to the temperature. Between the G4 structures idose, lyxose, and mannose are showing an expansion by increasing temperature. In G5 structures, altrose, arabinose, and ribose are acting in that way. The glucose, lyxose, ribose, talose, and xylose in G6 structures are the best from the expansion of structure by increasing of temperature point of view. Considering these statements, the lyxose and ribose are more potent to show expansion by increasing temperature that is the desired behavior in temperature stimuli drug delivery approach. Also, it was found that there is a direct relation between the number of the hydrogen bonding interactions and compactness of structure. The layer based Rg values showed that G5 and G6 are showing the most amount of back-folding behavior. Molecular dynamic (MD(simulation studied and molecular mechanics/generalized Born surface area (MM/GBSA) calculations were used to study the release of seven drugs including afatinib, alitretinoin, altretamine, azacitidine, bexarotene, bicalutamide, and chlorambucil via temperature-responsive manner by using lyxose- and ribose-PDs. The results showed that G4 of ribose-PD is suitable for the release of afatinib, altretamine, and bicalutamide. The G5 of lyxose-PD can be used for the release of azacitidine and chlorambucil. The G6 of lyxose-PD and G5 of ribose-PD are appropriate for the release of alitretinoin and bexarotene, respectively. The van der Waals and electrostatic interactions and not the hydrogen bonding one is playing roles on the tighter and looser attachment of drugs to the PDs at lower and higher temperatures respectively. By considering the presented results, it is possible to select the suitable PDs for delivery of a drug by comparing the structure of the target drug with the drugs that have been studied in the present study. It can reduce the time and money that should be used to perform the experimental studies. |
| Databáze: | OpenAIRE |
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