Open AccessConstruction of dimeric hTSPO protein model using homology modeling and molecular dynamics
Author(s) -
Hien T. T. Lai,
Toan T. Nguyen
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1932/1/012016
Subject(s) - dimer , monomer , molecular dynamics , homology (biology) , homology modeling , chemistry , computational biology , molecular model , stability (learning theory) , biophysics , biological system , protein structure , computational chemistry , biology , computer science , stereochemistry , biochemistry , amino acid , polymer , organic chemistry , machine learning , enzyme
A model for the dimeric form of the human TSPO (hTSPO) protein is constructed homologically using the RsTSPO dimer template. Then, Molecular dynamics simulation of 1μs is carried out on the model to investigate its stability as well as to study its various physicochemical properties. Our model shows good stability, with various important conserved residues involving in monomer–monomer interactions, in good agreements with available experimental data. Several functioning motifs are well demonstrated. This model hence can serve as a good basis for further study of this system as well as for discoveries of candidate radioligands targeting TSPO protein as a biotracer for medical imaging of brain inflamation.