In silico evidence of beauvericin antiviral activity against SARS-CoV-2

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dc.contributor.authorAl Khoury, Charbel
dc.contributor.authorBashir, Zainab
dc.contributor.authorTokajian, Sima T.
dc.contributor.authorNemer, Nabil M.
dc.contributor.authorMerhi, Georgi
dc.contributor.authorNemer, Georges M.
dc.contributor.departmentBiochemistry and Molecular Genetics
dc.contributor.facultyFaculty of Medicine (FM)
dc.contributor.institutionAmerican University of Beirut
dc.date.accessioned2025-01-24T11:38:17Z
dc.date.available2025-01-24T11:38:17Z
dc.date.issued2022
dc.description.abstractBackground: Scientists are still battling severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the virus responsible for the coronavirus 2019 (COVID-19) pandemic so human lives can be saved worldwide. Secondary fungal metabolites are of intense interest due to their broad range of pharmaceutical properties. Beauvericin (BEA) is a secondary metabolite produced by the fungus Beauveria bassiana. Although promising anti-viral activity has previously been reported for BEA, studies investigating its therapeutic potential are limited. Methods: The objective of this study was to assess the potential usage of BEA as an anti-viral molecule via protein–protein docking approaches using MolSoft. Results: In-silico results revealed relatively favorable binding energies for BEA to different viral proteins implicated in the vital life stages of this virus. Of particular interest is the capability of BEA to dock to both the main coronavirus protease (Pockets A and B) and spike proteins. These results were validated by molecular dynamic simulation (Gromacs). Several parameters, such as root-mean-square deviation/fluctuation, the radius of gyration, H-bonding, and free binding energy were analyzed. Computational analyses revealed that interaction of BEA with the main protease pockets in addition to the spike glycoprotein remained stable. Conclusion: Altogether, our results suggest that BEA might be considered as a potential competitive and allosteric agonist inhibitor with therapeutic options for treating COVID-19 pending in vitro and in vivo validation. © 2021 Elsevier Ltd
dc.identifier.doihttps://doi.org/10.1016/j.compbiomed.2021.105171
dc.identifier.eid2-s2.0-85121824544
dc.identifier.pmid34968860
dc.identifier.urihttp://hdl.handle.net/10938/29028
dc.language.isoen
dc.publisherElsevier Ltd
dc.relation.ispartofComputers in Biology and Medicine
dc.sourceScopus
dc.subjectBeauvericin
dc.subjectDocking
dc.subjectDynamic simulation spike protein
dc.subjectMain protease
dc.subjectSars-cov-2
dc.subjectAntiviral agents
dc.subjectCovid-19
dc.subjectDepsipeptides
dc.subjectHumans
dc.subjectMolecular docking simulation
dc.subjectMolecular dynamics simulation
dc.subjectBinding energy
dc.subjectMetabolites
dc.subjectMolecular dynamics
dc.subjectProteins
dc.subjectCoronavirus protein
dc.subjectCoronavirus spike glycoprotein
dc.subjectExoribonuclease
dc.subjectHelicase
dc.subjectMethyltransferase
dc.subjectProteinase
dc.subjectRibonuclease
dc.subjectRna directed rna polymerase
dc.subjectAntivirus agent
dc.subjectDepsipeptide
dc.subjectCoronaviruses
dc.subjectDynamics simulation
dc.subjectIn-silico
dc.subjectSevere acute respiratory syndrome coronavirus
dc.subjectSevere acute respiratory syndrome coronavirus 2
dc.subjectSpike protein
dc.subjectAntiviral activity
dc.subjectArticle
dc.subjectComputer analysis
dc.subjectComputer model
dc.subjectControlled study
dc.subjectDrug binding
dc.subjectHydrogen bond
dc.subjectMolecular docking
dc.subjectNonhuman
dc.subjectRoot mean squared error
dc.subjectSimulation
dc.subjectHuman
dc.subjectCoronavirus
dc.titleIn silico evidence of beauvericin antiviral activity against SARS-CoV-2
dc.typeArticle

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