Computational investigation on the effects of pharmaceutical polymers on the structure and dynamics of interleukin2 in heat stress

Abstract

Application of proteinous drugs can be associated with difficulties during both in storage/transportation and in the body when they are used. However, using pharmaceutical carbohydrates that are widely employed in drug delivery systems, besides the drug can be protected, these systems leading to gradually release the drug over time, or deliver it to the target cell. Using a combination of molecular modeling and simulation techniques, in this study the effects of five carbohydrate polymers of Chitosan, Alginate, Cyclodextrin, Hyaluronic acid and Pectin on structure and dynamics of interleukin2 protein at 298 K and 343 K, are investigated. Data achieved using molecular modeling methods showed that when the temperature rises, the protein stability decreases. Among different polymers, Chitosan and Cyclodextrin have shown to be able to protect protein against the negative effects of high temperatures in comparison with other polymers which suggests that the use of Cyclodextrin biopolymer for the preparation of pharmaceutical formulations of interleukin2 can be the best possible choice among other polymers investigated in this research.Communicated by Ramaswamy H. Sarma.

Keywords: Pharmaceutics; carbohydrate polymers; molecular modeling; protein structure; protein-polymer interactions.