In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases

Background: The emergence of infectious diseases caused by SARS-CoV-2 has resulted in more than 90,000 infections and 3,000 deaths. The coronavirus spike glycoprotein encourages the entry of SARS-CoV-2 into cells and is the main target of antivirals. SARS-CoV-2 uses ACE2 to enter cells with an affin...

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Autores principales:	Taufik Muhammad Fakih, Mentari Luthfika Dewi
Formato:	article
Lenguaje:	EN
Publicado:	Diponegoro University 2020
Materias:	covid-19 sars-cov-2 spike glycoprotein ace-2 in silico study Medicine (General) R5-920
Acceso en línea:	https://doaj.org/article/9059c8779c104361954a8cc83acbc48a
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spelling	oai:doaj.org-article:9059c8779c104361954a8cc83acbc48a2021-11-05T16:47:42ZIn silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases2503-217810.14710/jbtr.v6i2.7590https://doaj.org/article/9059c8779c104361954a8cc83acbc48a2020-08-01T00:00:00Zhttps://ejournal2.undip.ac.id/index.php/jbtr/article/view/7590https://doaj.org/toc/2503-2178Background: The emergence of infectious diseases caused by SARS-CoV-2 has resulted in more than 90,000 infections and 3,000 deaths. The coronavirus spike glycoprotein encourages the entry of SARS-CoV-2 into cells and is the main target of antivirals. SARS-CoV-2 uses ACE2 to enter cells with an affinity similar to SARS-CoV, correlated with the efficient spread of SARS-CoV-2 among humans. Objective: In the research, identification, evaluation, and exploration of the structure of SARS-CoV and SARS-CoV-2 spike glycoprotein macromolecules and their effects on Angiotensin-Converting Enzyme 2 (ACE-2) using in silico studies. Methods: The spike glycoproteins of the two coronaviruses were prepared using the BIOVIA Discovery Studio 2020. Further identification of the three-dimensional structure and sequencing of the macromolecular spike glycoprotein structure using Chimera 1.14 and Notepad++. To ensure the affinity and molecular interactions between the SARS-CoV and SARS-CoV-2 spike glycoproteins against ACE-2 protein-protein docking simulations using PatchDock was accomplished. The results of the simulations were verified using the BIOVIA Discovery Studio 2020. Results: Based on the results of the identification of the macromolecular structure of the spike glycoprotein, it was found that there are some similarities in characteristics between SARS-CoV and SARS-CoV-2. Protein-protein docking simulations resulted that SARS-COV-2 spike glycoprotein has the strongest bond with ACE-2, with an ACE score of −1509.13 kJ/mol. Conclusion: Therefore, some information obtained from the results of this research can be used as a reference in the development of SARS-CoV-2 spike glycoprotein inhibitor candidates for the treatment of infectious diseases of COVID-19.Taufik Muhammad FakihMentari Luthfika DewiDiponegoro Universityarticlecovid-19sars-cov-2spike glycoproteinace-2in silico studyMedicine (General)R5-920ENJournal of Biomedicine and Translational Research, Vol 6, Iss 2, Pp 48-52 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	covid-19 sars-cov-2 spike glycoprotein ace-2 in silico study Medicine (General) R5-920
spellingShingle	covid-19 sars-cov-2 spike glycoprotein ace-2 in silico study Medicine (General) R5-920 Taufik Muhammad Fakih Mentari Luthfika Dewi In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases
description	Background: The emergence of infectious diseases caused by SARS-CoV-2 has resulted in more than 90,000 infections and 3,000 deaths. The coronavirus spike glycoprotein encourages the entry of SARS-CoV-2 into cells and is the main target of antivirals. SARS-CoV-2 uses ACE2 to enter cells with an affinity similar to SARS-CoV, correlated with the efficient spread of SARS-CoV-2 among humans. Objective: In the research, identification, evaluation, and exploration of the structure of SARS-CoV and SARS-CoV-2 spike glycoprotein macromolecules and their effects on Angiotensin-Converting Enzyme 2 (ACE-2) using in silico studies. Methods: The spike glycoproteins of the two coronaviruses were prepared using the BIOVIA Discovery Studio 2020. Further identification of the three-dimensional structure and sequencing of the macromolecular spike glycoprotein structure using Chimera 1.14 and Notepad++. To ensure the affinity and molecular interactions between the SARS-CoV and SARS-CoV-2 spike glycoproteins against ACE-2 protein-protein docking simulations using PatchDock was accomplished. The results of the simulations were verified using the BIOVIA Discovery Studio 2020. Results: Based on the results of the identification of the macromolecular structure of the spike glycoprotein, it was found that there are some similarities in characteristics between SARS-CoV and SARS-CoV-2. Protein-protein docking simulations resulted that SARS-COV-2 spike glycoprotein has the strongest bond with ACE-2, with an ACE score of −1509.13 kJ/mol. Conclusion: Therefore, some information obtained from the results of this research can be used as a reference in the development of SARS-CoV-2 spike glycoprotein inhibitor candidates for the treatment of infectious diseases of COVID-19.
format	article
author	Taufik Muhammad Fakih Mentari Luthfika Dewi
author_facet	Taufik Muhammad Fakih Mentari Luthfika Dewi
author_sort	Taufik Muhammad Fakih
title	In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases
title_short	In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases
title_full	In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases
title_fullStr	In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases
title_full_unstemmed	In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases
title_sort	in silico identification of characteristics spike glycoprotein of sars-cov-2 in the development novel candidates for covid-19 infectious diseases
publisher	Diponegoro University
publishDate	2020
url	https://doaj.org/article/9059c8779c104361954a8cc83acbc48a
work_keys_str_mv	AT taufikmuhammadfakih insilicoidentificationofcharacteristicsspikeglycoproteinofsarscov2inthedevelopmentnovelcandidatesforcovid19infectiousdiseases AT mentariluthfikadewi insilicoidentificationofcharacteristicsspikeglycoproteinofsarscov2inthedevelopmentnovelcandidatesforcovid19infectiousdiseases
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In silico Identification of Characteristics Spike Glycoprotein of SARS-CoV-2 in the Development Novel Candidates for COVID-19 Infectious Diseases

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