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

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dc.creatorShadrack, Daniel M.
dc.creatorSwai, Hulda
dc.date2019-10-17T08:54:34Z
dc.date2019-10-17T08:54:34Z
dc.date2019-10-15
dc.date.accessioned2022-10-25T09:20:45Z
dc.date.available2022-10-25T09:20:45Z
dc.descriptionResearch Article published by Elsevier Volume 292, 15 October 2019
dc.descriptionWe 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.
dc.formatapplication/pdf
dc.identifierhttps://doi.org/10.1016/j.molliq.2019.111434
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/496
dc.identifier.urihttp://hdl.handle.net/123456789/95209
dc.languageen
dc.publisherElsevier
dc.subjectResearch Subject Categories::NATURAL SCIENCES
dc.titleSolvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study
dc.typeArticle

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