A theoretical elucidation of glucose interaction with HSA's domains

Journal of Biomolecular Structure & Dynamics
Rasoul NasiriNaghmeh Sattarahmady

Abstract

The interaction of different domains belonging to Human Serum Albumin (HSA) with open form of glucose have been investigated using molecular dynamics simulation methods. Applying docking, primary structures involving interaction of some residues with glucose have been obtained. Subsequently, equilibrium geometries at 300 K and minimum geometries have been determined for each of aforementioned structures by employing MD simulation and simulated annealing. The stability of species has been evaluated using a SAWSA v2.0 model. Ultimately, NBO analysis has been carried out to specify possible hydrogen bonding regarding the HSA interaction with glucose. Results obtained show that glucose can interact with Lys195, Lys199, and Glu153. In these interactions, each lysine forms an H-bonding with glucose. The H-bonding is obtained by stretching of N-H bond belonging to NH(3)(+) group of lysine along an oxygen atom of glucose. In addition, the above mentioned lysines are protonated, and there is an electrostatic interaction between glucose with Lys195 or Lys199. In addition, an H-bonding is formed between O atom of -COO group belonging to Glu153 and H atom of OH group belonging to glucose. Because, the N-H group of Lys195 interacts with the...Continue Reading

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Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Deok-Soo KimJong Bhak
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Elif Ozkirimli Olmez, Burak Alakent
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Xianjin XuCunxin Wang
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Zheng-Li ZhouYih Ho
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Evandro P SemighiniCarlos H T P Silva
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Maliheh S AtriAmir Niasari-Naslaji
Jun 13, 2012·Journal of Biomolecular Structure & Dynamics·Mahdi AlijanianzadehAli Akbar Moosavi-Movahedi
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