1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Investigating the protection effects of pharmaceutical polysaccharides on Interferon beta-1a against heat stress: A molecular dynamic simulation
Paper ID : 1180-ICB10
Authors:
Kasra Karami *1, Pegah Yaghoubi1, Mohsen Shahlaei2, Sajad Moradi3, Mohamadjavad Naseri4
1دانشکده داروسازی دانشگاه علوم پزشکی کرمانشاه
2هیات علمی دانشکده داروسازی دانشگاه علوم پزشکی کرمانشاه، گروه شیمی دارویی
3هیات علمی پژوهشی دانشگاه علوم پزشکی کرمانشاه، مرکز تحقیقات دارورسانی نانو
4دانشکده داروسازی علوم پزشکی کرمانشاه
Abstract:
Many proteins, including therapeutic proteins, are structurally unstable in the face of multiple stresses, such as rising temperature. The drug delivery system through polymers increases the therapeutic effect and reduces side effects along with reaching the drug to targeted site at the specified time and the drug is also protected. In this study, the effect of five carbohydrate polymers as alginate, chitosan, heparin, hyaluronic acid and pectin on the stability of interferon beta-1a protein at 300 and 363 K was investigated using molecular dynamics simulation methods.
The two-dimensional structure of polymers was mapped and optimized with ChemOffice software, the contents of the resulting PDB file were given to the PRODRG server in order to preparing the topology parameters of the polymers. The protein coordinate file was also obtained from the Brookhaven Protein Database (http://www.rcsb.org/pdb) in PDB format. The all simulations were performed using Gromacs version 5.1.1 software and up to 100 ns at two temperatures of 300 and 363 K. Then the results were analyzed using the different computational tools.
Using molecular dynamics simulation, we found that increasing temperature causes protein instability and among the five polymers investigated, hyaluronic acid and heparin polymers were able to protect the protein at high temperature.
Finally, this study suggests that the preparation of interferon beta-1a formulations from hyaluronic acid and heparin polymers can be effective in preventing high temperature structure degradation.
Keywords:
molecular dynamics simulation, Gromacs, interferon beta-1a, polysaccharide polymers, protein-polymer interaction
Status : Paper Accepted (Poster Presentation)