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Binding interaction analysis of RNA aptamer-Fc region of human immunoglobulin G using fragment molecular orbital calculation
- Source :
- Chemical Physics Letters. 738:136854
- Publication Year :
- 2020
- Publisher :
- Elsevier BV, 2020.
-
Abstract
- To understand the high affinity and specificity of an RNA aptamer against Fc region of human immunoglobulin G1 (hFc1), we analyzed the binding profiles of the RNA aptamer-hFc1 complex by studying its interaction using ab initio fragment molecular orbital calculations. Our calculations revealed that base-flipped G7 nucleotide is critical for hFc1 binding due to its robust interaction energy with hFc1 in the phosphate and base groups. It was suggested that G7 nucleotide renders a high degree of shape complementarity with the hFc1 molecule surface. This study provides physicochemical insights into the binding of the RNA aptamer to hFc1.
- Subjects :
- chemistry.chemical_classification
Aptamer
Ab initio
General Physics and Astronomy
RNA
02 engineering and technology
Interaction energy
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Fragment crystallizable region
0104 chemical sciences
chemistry
Biophysics
Molecule
Nucleotide
Physical and Theoretical Chemistry
0210 nano-technology
Fragment molecular orbital
Subjects
Details
- ISSN :
- 00092614
- Volume :
- 738
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........06b7929aacec4c1244022489fced0dee