Tags

Type your tag names separated by a space and hit enter

A molecular docking study revealed that synthetic peptides induced conformational changes in the structure of SARS-CoV-2 spike glycoprotein, disrupting the interaction with human ACE2 receptor.
Int J Biol Macromol. 2020 Dec 01; 164:66-76.IJ

Abstract

The global outbreak of COVID-19 (Coronavirus Disease 2019) caused by SARS-CoV-2 (Severe Acute Respiratory Syndrome caused by Coronavirus 2) began in December 2019. Its closest relative, SARS-CoV-1, has a slightly mutated Spike (S) protein, which interacts with ACE2 receptor in human cells to start the infection. So far, there are no vaccines or drugs to treat COVID-19. So, research groups worldwide are seeking new molecules targeting the S protein to prevent infection by SARS-CoV-2 and COVID-19 establishment. We performed molecular docking analysis of eight synthetic peptides against SARS-CoV-2 S protein. All interacted with the protein, but Mo-CBP3-PepII and PepKAA had the highest affinity with it. By binding to the S protein, both peptides led to conformational alterations in the protein, resulting in incorrect interaction with ACE2. Therefore, given the importance of the S protein-ACE2 interaction for SARS-CoV-2 infection, synthetic peptides could block SARS-CoV-2 infection. Moreover, unlike other antiviral drugs, peptides have no toxicity to human cells. Thus, these peptides are potential molecules to be tested against SARS-CoV-2 and to develop new drugs to treat COVID-19.

Authors+Show Affiliations

Department of Biochemistry and Molecular Biology, Federal University of Ceará, Fortaleza, Ceará CEP 60.440-554, Brazil. Electronic address: pedrofilhobio@gmail.com.Department of Biochemistry and Molecular Biology, Federal University of Ceará, Fortaleza, Ceará CEP 60.440-554, Brazil.Department of Biochemistry and Molecular Biology, Federal University of Ceará, Fortaleza, Ceará CEP 60.440-554, Brazil.Department of Biochemistry and Molecular Biology, Federal University of Ceará, Fortaleza, Ceará CEP 60.440-554, Brazil.Department of Biochemistry and Molecular Biology, Federal University of Ceará, Fortaleza, Ceará CEP 60.440-554, Brazil.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32693122

Citation

Souza, Pedro F N., et al. "A Molecular Docking Study Revealed That Synthetic Peptides Induced Conformational Changes in the Structure of SARS-CoV-2 Spike Glycoprotein, Disrupting the Interaction With Human ACE2 Receptor." International Journal of Biological Macromolecules, vol. 164, 2020, pp. 66-76.
Souza PFN, Lopes FES, Amaral JL, et al. A molecular docking study revealed that synthetic peptides induced conformational changes in the structure of SARS-CoV-2 spike glycoprotein, disrupting the interaction with human ACE2 receptor. Int J Biol Macromol. 2020;164:66-76.
Souza, P. F. N., Lopes, F. E. S., Amaral, J. L., Freitas, C. D. T., & Oliveira, J. T. A. (2020). A molecular docking study revealed that synthetic peptides induced conformational changes in the structure of SARS-CoV-2 spike glycoprotein, disrupting the interaction with human ACE2 receptor. International Journal of Biological Macromolecules, 164, 66-76. https://doi.org/10.1016/j.ijbiomac.2020.07.174
Souza PFN, et al. A Molecular Docking Study Revealed That Synthetic Peptides Induced Conformational Changes in the Structure of SARS-CoV-2 Spike Glycoprotein, Disrupting the Interaction With Human ACE2 Receptor. Int J Biol Macromol. 2020 Dec 1;164:66-76. PubMed PMID: 32693122.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - A molecular docking study revealed that synthetic peptides induced conformational changes in the structure of SARS-CoV-2 spike glycoprotein, disrupting the interaction with human ACE2 receptor. AU - Souza,Pedro F N, AU - Lopes,Francisco E S, AU - Amaral,Jackson L, AU - Freitas,Cleverson D T, AU - Oliveira,Jose T A, Y1 - 2020/07/18/ PY - 2020/06/02/received PY - 2020/07/14/revised PY - 2020/07/14/accepted PY - 2020/7/22/pubmed PY - 2020/11/24/medline PY - 2020/7/22/entrez KW - ACE2 receptor KW - COVID-19 KW - Molecular docking KW - SARS-CoV-2 KW - Synthetic peptides SP - 66 EP - 76 JF - International journal of biological macromolecules JO - Int J Biol Macromol VL - 164 N2 - The global outbreak of COVID-19 (Coronavirus Disease 2019) caused by SARS-CoV-2 (Severe Acute Respiratory Syndrome caused by Coronavirus 2) began in December 2019. Its closest relative, SARS-CoV-1, has a slightly mutated Spike (S) protein, which interacts with ACE2 receptor in human cells to start the infection. So far, there are no vaccines or drugs to treat COVID-19. So, research groups worldwide are seeking new molecules targeting the S protein to prevent infection by SARS-CoV-2 and COVID-19 establishment. We performed molecular docking analysis of eight synthetic peptides against SARS-CoV-2 S protein. All interacted with the protein, but Mo-CBP3-PepII and PepKAA had the highest affinity with it. By binding to the S protein, both peptides led to conformational alterations in the protein, resulting in incorrect interaction with ACE2. Therefore, given the importance of the S protein-ACE2 interaction for SARS-CoV-2 infection, synthetic peptides could block SARS-CoV-2 infection. Moreover, unlike other antiviral drugs, peptides have no toxicity to human cells. Thus, these peptides are potential molecules to be tested against SARS-CoV-2 and to develop new drugs to treat COVID-19. SN - 1879-0003 UR - https://www.unboundmedicine.com/medline/citation/32693122/A_molecular_docking_study_revealed_that_synthetic_peptides_induced_conformational_changes_in_the_structure_of_SARS_CoV_2_spike_glycoprotein_disrupting_the_interaction_with_human_ACE2_receptor_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0141-8130(20)33937-4 DB - PRIME DP - Unbound Medicine ER -