The SARS-CoV-2 outbreak from a one health perspective

Hemida, Maged Gomaa; Abduallah, Mohammed M. Ba

doi:10.1016/j.onehlt.2020.100127

Cited by 80 publications

(82 citation statements)

References 59 publications

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“…Newly emerged coronavirus outbreak of severe asymptomatic pneumonia has geographically been associated with the seafood market of south Chinese Wuhan city, primarily designated as 2019 novel coronavirus (Salata, Calistri, Parolin, & Pal u, 2019;Seah & Agrawal, 2020;Hemida & Ba Abduallah, 2020;Chan et al 2020). The Coronavirus Study Group (CSG) taxonomists working under the umbrella of International Committee on Taxonomy of Viruses (ICTV) have named the new virus, Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) based on the novelty and comparative genomic analysis (Coronaviridae Study Group of the International Committee on Taxonomy of Viruses, 2020).…”

Section: Introductionmentioning

confidence: 99%

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

Khan

Zia

Ashraf

et al. 2020

Journal of Biomolecular Structure and Dynamics

303

271

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Ul-Haq (2020): Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach, Journal of Biomolecular Structure and Dynamics, ABSTRACT Recently, the world has witnessed outbreak of a novel Coronavirus (SARS-CoV-2), the virus which initially emerged in Wuhan, China has now made its way to a large part of the world, resulting in a public emergency of international concern. The functional importance of Chymotrypsin-like protease (3CL pro ) in viral replication and maturation turns it into an attractive target for the development of effective antiviral drugs against SARS and other coronaviruses. At present, there is no standard drug regime nor any vaccine available against the infection. The rapid development and identification of efficient interventions against SARS-CoV-2 remains a major challenge. Based on the available knowledge of closely related coronavirus and their safety profiles, repurposing of existing antiviral drugs and screening of available databases is considered a near term strategic and economic way to contain the SARS-CoV-2 pandemic. Herein, we applied computational drug design methods to identify Chymotrypsin-like protease inhibitors from FDA approved antiviral drugs and our in-house database of natural and drug-like compounds of synthetic origin. As a result three FDA approved drugs (Remdesivir, Saquinavir and Darunavir) and two natural compounds (. flavone and coumarine derivatives) were identified as promising hits. Further, MD simulation and binding free energy calculations were performed to evaluate the dynamic behavior, stability of protein-ligand contact, and binding affinity of the hit compounds. Our results indicate that the identified compounds can inhibit the function of Chymotrypsin-like protease (3CL pro ) of Coronavirus. Considering the severity of the spread of coronavirus, the current study is in-line with the concept of finding the new inhibitors against the vital pathway of the corona virus to expedite the process of drug discovery.

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Section: Introductionmentioning

confidence: 99%

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

Khan

Zia

Ashraf

et al. 2020

Journal of Biomolecular Structure and Dynamics

303

271

View full text Add to dashboard Cite

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“…Coronavirus disease (COVID-19) is a respiratory infectious disease caused by a novel virus strain, SARS-CoV-2 (Su et al, 2016;Salata et al, 2019;Hemida & Ba Abduallah, 2020;Seah & Agarwal, 2020;Boopathi et al, 2020;Sarma et al, 2020). In the past two decades, two other coronavriruses have caused global outbreaks, namely SARS-CoV (2002-2003 and Middle East respiratory syndrome coronavirus (2012-present) (de Wit et al, 2016;Wu et al, 2020;Yuan et al 2020;Gupta et al, 2020).…”

Section: Introductionmentioning

confidence: 99%

Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches

Kumar

Choudhir

Shukla

et al. 2020

Preprint

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Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a novel corona virus that causes corona virus disease 2019 (COVID-19). The COVID-19 rapidly spread across the nations with high mortality rate even as very little is known to contain the virus at present. In the current study, we report novel natural metabolites namely, ursolic acid, carvacrol and oleanolic acid as the potential inhibitors against main protease (Mpro) of COVID-19 by using integrated molecular modeling approaches. From a combination of molecular docking and molecular dynamic (MD) simulations, we found three ligands bound to protease during 50 ns of MD simulations. Furthermore, the molecular mechanic/generalized/Born/Poisson-Boltzmann surface area (MM/G/P/BSA) free energy calculations showed that these chemical molecules have stable and favourable energies causing strong binding with binding site of Mpro protein. All these three molecules, namely, ursolic acid, carvacrol and oleanolic acid, have passed the ADME (Absorption, Distribution, Metabolism, and Excretion) property as well as Lipinski’s rule of five. The study provides a basic foundation and suggests that the three phytochemicals, viz. ursolic acid, carvacrol and oleanolic acid could serve as potential inhibitors in regulating the Mpro protein's function and controlling viral replication.

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“…This process might be thought of in terms of fitness too, and we may wonder whether reviving human interests in animal ethics is not fitness-oriented due to the challenges imposed by the global changes. For instance, when the use of biodiversity endangers human health, animals may be better protected, such as through the wildlife trade and animal protection policies in China, which will likely be more regulated in light of the recent SARS or Covid-19 spread (Bell et al, 2004;Bonilla-Aldana et al, 2020;Hemida and Abduallah, 2020). The only limit to human fitness is imposed by the environment, and the forthcoming consequences of global warming will largely be deleterious for human populations (Burke et al, 2017).…”

Section: Human Interests In Ethicsmentioning

confidence: 99%