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Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment.
J Biomol Struct Dyn. 2021 06; 39(9):3409-3418.JB

Abstract

In the past two decades, the world has faced several infectious disease outbreaks. Ebola, Influenza A (H1N1), SARS, MERS, and Zika virus have had a massive global impact in terms of economic disruption, the strain on local and global public health. Most recently, the global outbreak of novel coronavirus 2019 (SARS-CoV-2) that causes COVID-19 is a newly discovered virus from the coronavirus family in Wuhan city, China, known to be a great threat to the public health systems. As of 15 April 2020, The Johns Hopkins University estimated that the COVID-19 affected more than two million people, resulting in a death toll above 130,000 around the world. Infected people in Europe and America correspond about 40% and 30% of the total reported cases respectively. At this moment only few Asian countries have controlled the disease, but a second wave of new infections is expected. Predicting inhibitor and target to the COVID-19 is an urgent need to protect human from the disease. Therefore, a protocol to identify anti-COVID-19 candidate based on computer-aided drug design is urgently needed. Thousands of compounds including approved drugs and drugs in the clinical trial are available in the literature. In practice, experimental techniques can measure the time and space average properties but they cannot be captured the structural variation of the COVID-19 during the interaction of inhibitor. Computer simulation is particularly suitable to complement experiments to elucidate conformational changes at the molecular level which are related to inhibition process of the COVID-19. Therefore, computational simulation is essential tool to elucidate the phenomenon. The structure-based virtual screening computational approach will be used to filter the best drugs from the literature, the investigate the structural variation of COVID-19 with the interaction of the best inhibitor is a fundamental step to design new drugs and vaccines which can combat the coronavirus. This mini-review will address novel coronavirus structure, mechanism of action, and trial test of antiviral drugs in the lab and patients with COVID-19.

Authors+Show Affiliations

Centro de Bioinformática y Simulación Molecular (CBSM), Universidad de Talca, Talca, Chile.Department of Biosystems and Soft Matter, Institute of Fundamental Technological Research Polish Academy of Science, Warsaw, Poland.Periyar University, Salem, Tamil Nadu, India.

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't
Review

Language

eng

PubMed ID

32306836

Citation

Boopathi, Subramanian, et al. "Novel 2019 Coronavirus Structure, Mechanism of Action, Antiviral Drug Promises and Rule Out Against Its Treatment." Journal of Biomolecular Structure & Dynamics, vol. 39, no. 9, 2021, pp. 3409-3418.
Boopathi S, Poma AB, Kolandaivel P. Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment. J Biomol Struct Dyn. 2021;39(9):3409-3418.
Boopathi, S., Poma, A. B., & Kolandaivel, P. (2021). Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment. Journal of Biomolecular Structure & Dynamics, 39(9), 3409-3418. https://doi.org/10.1080/07391102.2020.1758788
Boopathi S, Poma AB, Kolandaivel P. Novel 2019 Coronavirus Structure, Mechanism of Action, Antiviral Drug Promises and Rule Out Against Its Treatment. J Biomol Struct Dyn. 2021;39(9):3409-3418. PubMed PMID: 32306836.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Novel 2019 coronavirus structure, mechanism of action, antiviral drug promises and rule out against its treatment. AU - Boopathi,Subramanian, AU - Poma,Adolfo B, AU - Kolandaivel,Ponmalai, Y1 - 2020/04/30/ PY - 2020/4/21/pubmed PY - 2020/4/21/medline PY - 2020/4/21/entrez KW - ACE2 receptor KW - COVID-19 KW - Coronavirus KW - antiviral drugs KW - computational simulation KW - coronavirus Spike SP - 3409 EP - 3418 JF - Journal of biomolecular structure & dynamics JO - J Biomol Struct Dyn VL - 39 IS - 9 N2 - In the past two decades, the world has faced several infectious disease outbreaks. Ebola, Influenza A (H1N1), SARS, MERS, and Zika virus have had a massive global impact in terms of economic disruption, the strain on local and global public health. Most recently, the global outbreak of novel coronavirus 2019 (SARS-CoV-2) that causes COVID-19 is a newly discovered virus from the coronavirus family in Wuhan city, China, known to be a great threat to the public health systems. As of 15 April 2020, The Johns Hopkins University estimated that the COVID-19 affected more than two million people, resulting in a death toll above 130,000 around the world. Infected people in Europe and America correspond about 40% and 30% of the total reported cases respectively. At this moment only few Asian countries have controlled the disease, but a second wave of new infections is expected. Predicting inhibitor and target to the COVID-19 is an urgent need to protect human from the disease. Therefore, a protocol to identify anti-COVID-19 candidate based on computer-aided drug design is urgently needed. Thousands of compounds including approved drugs and drugs in the clinical trial are available in the literature. In practice, experimental techniques can measure the time and space average properties but they cannot be captured the structural variation of the COVID-19 during the interaction of inhibitor. Computer simulation is particularly suitable to complement experiments to elucidate conformational changes at the molecular level which are related to inhibition process of the COVID-19. Therefore, computational simulation is essential tool to elucidate the phenomenon. The structure-based virtual screening computational approach will be used to filter the best drugs from the literature, the investigate the structural variation of COVID-19 with the interaction of the best inhibitor is a fundamental step to design new drugs and vaccines which can combat the coronavirus. This mini-review will address novel coronavirus structure, mechanism of action, and trial test of antiviral drugs in the lab and patients with COVID-19. SN - 1538-0254 UR - https://www.unboundmedicine.com/medline/citation/32306836/Novel_2019_coronavirus_structure_mechanism_of_action_antiviral_drug_promises_and_rule_out_against_its_treatment_ L2 - https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1758788 DB - PRIME DP - Unbound Medicine ER -