Reactivity of chitosan derivatives and their interaction with guanine: A computational study View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2016-04

AUTHORS

BHABESH CHANDRA DEKA, PRADIP KR BHATTACHARYYA

ABSTRACT

The present study delves into the reactivity of a few chitosan derivatives (CSDs) and their interaction with guanine in vacuum and in different phases. Increase in the polarity of the solvent lowers reactivity of the chosen derivatives (evaluated by using reactivity descriptors). Interaction between the CSDs and guanine (measured by interaction energy) weakens in solvent media and CSD-guanine interaction is weaker than the interaction between guanine and unmodified chitosan (CS). Chemical stability of CSD-guanine adducts remains similar to that of CS-guanine adduct in both polar and non-polar media. Moreover, CSD-guanine adducts exhibit comparable thermodynamic stability (quantified by free energy of solvation, ΔGsol) to that of unmodified CS-guanine adduct in non-polar solvent but in polar medium they are immensely destabilized in comparison to CS-guanine adduct. Observed theoretical results are expected to provide guidance for future relevant experimental research on gene delivery by CS derivatives. Graphical AbstractFunctional modification of chitosan alters it’s reactivity and strength of interaction in chitosan-nucleobase adducts. Functional modification of chitosan alters it’s reactivity and strength of interaction in chitosan-nucleobase adducts. More... »

PAGES

589-598

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s12039-016-1064-6

DOI

http://dx.doi.org/10.1007/s12039-016-1064-6

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1039283065


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