| dc.creator |
Shadrack, Daniel M. |
|
| dc.creator |
Swai, Hulda |
|
| dc.date |
2019-10-17T08:54:34Z |
|
| dc.date |
2019-10-17T08:54:34Z |
|
| dc.date |
2019-10-15 |
|
| dc.date.accessioned |
2022-10-25T09:20:45Z |
|
| dc.date.available |
2022-10-25T09:20:45Z |
|
| dc.identifier |
https://doi.org/10.1016/j.molliq.2019.111434 |
|
| dc.identifier |
http://dspace.nm-aist.ac.tz/handle/123456789/496 |
|
| dc.identifier.uri |
http://hdl.handle.net/123456789/95209 |
|
| dc.description |
Research Article published by Elsevier Volume 292, 15 October 2019 |
|
| dc.description |
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. |
|
| dc.format |
application/pdf |
|
| dc.language |
en |
|
| dc.publisher |
Elsevier |
|
| dc.subject |
Research Subject Categories::NATURAL SCIENCES |
|
| dc.title |
Solvent effects on molecular encapsulation of Toussantine-A by chitosan nanoparticle: A metadynamics study |
|
| dc.type |
Article |
|