Gas Phase Computational Study of Diclofenac Adsorption on Chitosan Materials.

ABSTRACT: Environmental pollution with non-steroidal anti-inflammatory drugs and their metabolites exposes living organisms on their long-lasting, damaging influence. Hence, the ways of non-steroidal anti-inflammatory drugs (NSAIDs) removal from soils and wastewater is sought for. Among the potential adsorbents, biopolymers are employed for their good availability, biodegradability and low costs. The first available theoretical modeling study of the interactions of diclofenac with models of pristine chitosan and its modified chains is presented here. Supermolecular interaction energy in chitosan:drug complexes is compared with the the mutual attraction of the chitosan dimers. Supermolecular interaction energy for the chitosan-diclofenac complexes is significantly lower than the mutual interaction be

SUBMITTER: Kaczmarek-Kedziera A 

PROVIDER: S-EPMC7321203 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature