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Solvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study

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dc.contributor.author Shadrack, Daniel M.
dc.contributor.author Swai, Hulda S.
dc.date.accessioned 2019-10-17T08:54:34Z
dc.date.available 2019-10-17T08:54:34Z
dc.date.issued 2019-10-15
dc.identifier.uri https://doi.org/10.1016/j.molliq.2019.111434
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/496
dc.description Research Article published by Elsevier Volume 292, 15 October 2019 en_US
dc.description.abstract We report a metadynamics study of toussantine-A with chitosan nanoparticle in dimethyl sulfoxide and water in order to assess the solvent related effects on free energy and interaction stability between the two compounds. We use well-tempered metadynamics to characterize the binding and unbinding processes of toussantine-A from chitosan. The calculated binding free energies support unbinding process deduced from metadynamics simulation. Toussantine-A interacts poorly with chitosan in the presence of dimethyl sulfoxide when compared to water; the dimethyl sulfoxide gives rising a reverse effect on drug binding that favours to the unbinding of toussantine-A. en_US
dc.language.iso en en_US
dc.publisher Elsevier en_US
dc.subject Research Subject Categories::NATURAL SCIENCES en_US
dc.title Solvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study en_US
dc.type Article en_US


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