Solvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle

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dc.creatorShadrack, Daniel M.
dc.creatorKiruri, Lucy W.
dc.creatorSwai, Hulda
dc.creatorNyandoro, Stephen S.
dc.date2021-05-04T06:38:15Z
dc.date2021-05-04T06:38:15Z
dc.date2021-04-14
dc.date.accessioned2022-10-25T09:20:51Z
dc.date.available2022-10-25T09:20:51Z
dc.descriptionThis research article published by Springer Nature Switzerland AG., 2021
dc.descriptionSolvents play an important role in host-guest intermolecular interactions. The kinetics and residence time of Toussaintine-A (TouA) unbinding from chitosan was investigated by means of well-tempered metadynamics and thermodynamic integration using two solvents, polar aprotic (DMSO), and polar protic (water). The kinetic rates were found to be strongly dependent on the solvent polarity; hence, the unbinding rate proceeded much faster in DMSO compared to water. DMSO tends to participate less in a chemical reaction by weakening the intermolecular interaction between chitosan and TouA due to lack of acidic hydrogen resulting in a reduction of the transition state. On the other hand, water, which ought to donate hydrogen atoms, sustains a strong interaction and hence large barrier heights. Consequently, this reduces the unbinding rate and increases the residence time. Binding free energy from thermodynamic integration suggests a thermodynamic stable chitosan-TouA complex in water than in DMSO.
dc.formatapplication/pdf
dc.identifierhttps://doi.org/10.1007/s00894-021-04735-y
dc.identifierhttps://dspace.nm-aist.ac.tz/handle/20.500.12479/1164
dc.identifier.urihttp://hdl.handle.net/123456789/95296
dc.languageen
dc.publisherSpringer Nature Switzerland AG.
dc.subjectResidence time
dc.subjectToussaintine-A
dc.subjectMetadynamics
dc.titleSolvent effects on host-guest residence time and kinetics: further insights from metadynamics simulation of Toussaintine-A unbiding from chitosan nanoparticle
dc.typeArticle

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