Evaluation of Temperature Effect on Conformation of Protein Interaction E-Cadherin..ADTC5 Complex: Molecular Dynamic Simulation

Abstract

The delivery of peptide-type drugs to the brain can be passed by the BBB (blood-brain barrier) via the paracellular route. In this pathway, a barrier protein only passes molecules with a size of <11 Å and a molecular mass of <500 Daltons. Epithelium Cadherin is one of the barrier proteins in the pathway. The difficulty of entering the molecule is due to the interaction of E-cadherin...E-cadherin. It has been observed that in the E-Cadherin..ADTC5 complex there is an interaction between the amino acid E-cadherin (Phe35, Tyr36, Phe51, Ile52, Arg55, Val48) with the amino acid ADTC5 (Ace0, Cys1, Pro4, Val6, and Cys7). The interaction is established by 2 hydrogen bonds and 4 hydrophobic interactions. However, the complex is very sensitive to temperature because it can easily change its structure and stability. In the present study, docking experiment was undertaked to evaluate the stability of E-Chaderin..ADTC5 complex in different temperature and water solvent. The temperature range for computational investigation was between 295 K - 320 K with 5 K theshold. The method used in this research is molecular mechanics based on the Newton equation. The results obtained in this simulation are conformation, total potential energy, the radius of gyration, RMSD, RMSF, and MM/PBSA Calculation. The analysis results show that an increase in temperature can change the conformation and stability of the E-Cadherin..ADTC5 complex.