In-Silico Selection of Aptamer Targeting SARS-CoV-2 Spike Protein

Aptamers are single-stranded, short DNA or RNA oligonucleotides that can specifically bind to various target molecules. To diagnose the infected cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in time, numerous conventional methods are applied for viral detection via the amplif...

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Bibliographic Details
Published in:International journal of molecular sciences 2022-05, Vol.23 (10), p.5810
Main Authors: Lin, Yu-Chao, Chen, Wen-Yih, Hwu, En-Te, Hu, Wen-Pin
Format: Article
Language:English
Subjects:
Amino acids
Antigens
Aptamers
Binding
Biomolecules
Coronaviruses
COVID-19
Deoxyribonucleic acid
DNA
DNA aptamer
Hydrogen bonding
Hydrogen bonds
infectious disease
Molecular docking
Molecular dynamics
molecular dynamics simulation
Proteins
Quartz crystal microbalance
Quartz crystals
SARS-CoV-2
Sequences
Severe acute respiratory syndrome coronavirus 2
Simulation
Single-stranded DNA
Spike protein
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Summary:Aptamers are single-stranded, short DNA or RNA oligonucleotides that can specifically bind to various target molecules. To diagnose the infected cases of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in time, numerous conventional methods are applied for viral detection via the amplification and quantification of DNA or antibodies specific to antigens on the virus. Herein, we generated a large number of mutated aptamer sequences, derived from a known sequence of receptor-binding domain (RBD)-1C aptamer, specific to the RBD of SARS-CoV-2 spike protein (S protein). Structural similarity, molecular docking, and molecular dynamics (MD) were utilized to screen aptamers and characterize the detailed interactions between the selected aptamers and the S protein. We identified two mutated aptamers, namely, RBD-1CM1 and RBD-1CM2, which presented better docking results against the S protein compared with the RBD-1C aptamer. Through the MD simulation, we further confirmed that the RBD-1CM1 aptamer can form the most stable complex with the S protein based on the number of hydrogen bonds formed between the two biomolecules. Based on the experimental data of quartz crystal microbalance (QCM), the RBD-1CM1 aptamer could produce larger signals in mass change and exhibit an improved binding affinity to the S protein. Therefore, the RBD-1CM1 aptamer, which was selected from 1431 mutants, was the best potential candidate for the detection of SARS-CoV-2. The RBD-1CM1 aptamer can be an alternative biological element for the development of SARS-CoV-2 diagnostic testing.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms23105810