Solvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study
| dc.contributor.author | Shadrack, Daniel M. | |
| dc.contributor.author | Swai, Hulda | |
| dc.date.accessioned | 2019-10-17T08:54:34Z | |
| dc.date.available | 2019-10-17T08:54:34Z | |
| dc.date.issued | 2019-10-15 | |
| 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.identifier.uri | https://doi.org/10.1016/j.molliq.2019.111434 | |
| dc.identifier.uri | http://dspace.nm-aist.ac.tz/handle/123456789/496 | |
| 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 |