جستجوی مقالات مرتبط با کلیدواژه « دینامیک مولکولی » در نشریات گروه « مهندسی پزشکی »

PASylation is a new and effective way to increase the half-life of pharmaceutical proteins. This method is an alternative of PEGylaion and uses the natural polymers of Proline, Alanine, and Serine (PAS) amino acids in its structure. In this paper, we have studied the pharmacokinetic properties of PASylated Granulocyte-colony stimulating factor (G-CSF) using Molecular Dynamics (MD) simulation for three different PAS strings length 210, 420 and 630. We studied several important mechanical quantities involving in enhancing half-life time of the conjugated protein like root-mean-square distance (RMSD), hydrodynamic volume, protein total energy and its hydrophilicity and we found out volume expansion, increase in hydrophilicity amount and coil structure in PASylation are main mechanical properties influencing half-life time. We also found out that RMSD will be modified by PASylation while energy level shows erratic behavior examining the mentioned residues properties, we have also offered a modified sequence for PAS string according to the importance of different parameters in PAS string’s function.

A hallmark of Alzheimer disease (the most common type of dementia in the elderly) is the aggregation and deposition of toxic species ranging from small soluble oligomers to insoluble fibril plaques of Amyloid-Beta protein originates from the cleavage of APP by Beta and Gama Secretase (Amyloid Hypothesis). An attractive therapeutic approach to treat AD is to identify small ligands capable of binding to A-Beta monomers and reverse its amyloidosis process. Here, a peptide drug having the sequence of GLMVG which has been derived from the C-terminal of A-Beta was used as breaker for a monomer of Beta sheet rich structure. The combination of Docking and Molecular Dynamics methods were used for simulation of drug-receptor interaction. This simulation implied that pentapeptide altered secondary structure of A-Beta monomer and declined its stability. This study proved that pentapeptide is capable to reverse Beta-sheet formation and can be considered as an AD drug in other preclinical studies.