Cation–π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water †

Vuai, Said A. H.; Sahini, Mtabazi G.; Onoka, Isaac; Kiruri, Lucy W.; Shadrack, Daniel M.

dc.creator	Vuai, Said A. H.
dc.creator	Sahini, Mtabazi G.
dc.creator	Onoka, Isaac
dc.creator	Kiruri, Lucy W.
dc.creator	Shadrack, Daniel M.
dc.date	2022-07-08T08:36:31Z
dc.date	2022-07-08T08:36:31Z
dc.date	2021
dc.date.accessioned	2022-10-20T13:09:31Z
dc.date.available	2022-10-20T13:09:31Z
dc.identifier	Vuai, S. A., Sahini, M. G., Onoka, I., Kiruri, L. W., & Shadrack, D. M. (2021). Cation–π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water. RSC Advances, 11(52), 33136-33147.
dc.identifier	DOI: 10.1039/D1RA05358B
dc.identifier	http://hdl.handle.net/20.500.12661/3528
dc.identifier.uri	http://hdl.handle.net/20.500.12661/3528
dc.description	Full text article. Also available at https://doi.org/10.1039/D1RA05358B
dc.description	The beneficial medicinal effects of niclosamide have been reported to be hampered by poor aqueous solubility and so a higher concentration dosage is required. In this work, we have studied the aggregation properties of niclosamide in water by varying the number of monomers. We have employed all-atom classical molecular dynamics simulation in order to explore such properties. The equilibrium structure exists in an aggregated state with structural rearrangements of the stacking units. Niclosamide monomers tend to form clusters in an orderly manner and tend to aggregate in parallel and antiparallel orientations of the phenyl rings as the monomers are increased in number from 4 to 9. Upon increasing the size from 9 to 14, and from 49 to 150, a considerable dominance of the metastable parallel arrangement is observed, resulting in the formation of a closely packed cluster with hydrophobic contacts. The metastable conformation self-arranges to a T-shape before forming a stable planar antiparallel displaced conformation. The aggregated π–π parallel and cation–π antiparallel clusters in water exist in a β-conformer. We further observed that formation of a stable cluster aggregate entails the formation of an intermediate metastable cluster that disperses in solution forming a large stable cluster. We also discovered that movement of the water is faster in less aggregated clusters and as the cluster size increases, the mobility rate becomes much slower.
dc.language	en
dc.publisher	The Royal Society of Chemistry
dc.subject	Niclosamide
dc.subject	Monomers
dc.subject	Niclosamide interaction
dc.subject	Cation interaction
dc.subject	Cation
dc.subject	Hydrophobic
dc.subject	Water
dc.title	Cation–π interactions drive hydrophobic self-assembly and aggregation of niclosamide in water †
dc.type	Article