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dc.contributor.authorSonousi, Amr
dc.contributor.authorMahran, Hanan A.
dc.contributor.authorIbrahim, Ibrahim M.
dc.contributor.authorIbrahim, Mohamed N.
dc.contributor.authorElfiky, Abdo A.
dc.contributor.authorElshemey, Wael M.
dc.date.accessioned2021-09-08T12:41:53Z
dc.date.available2021-09-08T12:41:53Z
dc.date.issued2021-06-24
dc.identifier.citationSonousi, A., Mahran, H. A., Ibrahim, I. M., Ibrahim, M. N., Elfiky, A. A., & Elshemey, W. M. (2021). Novel adenosine derivatives against SARS-CoV-2 RNA-dependent RNA polymerase: an in silico perspective. Pharmacological Reports. doi:10.1007/s43440-021-00300-9
dc.identifier.issn2299-5684
dc.identifier.issn1734-1140
dc.identifier.pmid34165771
dc.identifier.doi10.1007/s43440-021-00300-9
dc.identifier.urihttp://hdl.handle.net/10754/671125
dc.description.abstractBackground: SARS-CoV-2 is a newly emerged human coronavirus that severely affected human health and the economy. The viral RNA-dependent RNA polymerase (RdRp) is a crucial protein target to stop virus replication. The adenosine derivative, remdesivir, was authorized for emergency use 10 months ago by the United States FDA against COVID-19 despite its doubtful efficacy against SARS-CoV-2. Methods: A dozen modifications based on remdesivir are tested against SARS-CoV-2 RdRp using combined molecular docking and dynamics simulation in this work. Results: The results reveal a better binding affinity of 11 modifications compared to remdesivir. Compounds 8, 9, 10, and 11 show the best binding affinities against SARS-CoV-2 RdRp conformations gathered during 100 ns of the Molecular Dynamics Simulation (MDS) run (− 8.13 ± 0.45 kcal/mol, − 8.09 ± 0.67 kcal/mol, − 8.09 ± 0.64 kcal/mol, and − 8.07 ± 0.73 kcal/mol, respectively). Conclusions: The present study suggests these four compounds as potential SARS-CoV-2 RdRp inhibitors, which need to be validated experimentally. Graphic abstract: [Figure not available: see fulltext.]
dc.description.sponsorshipShaheen supercomputer of King Abdullah University of Science and Technology (KAUST) is used to perform the after dockings MDS calculations (under Project Number k1482). In addition, the Bibliotheca Alexandrina is used to perform the initial MDS calculations. This work is supported by the Cairo University COVID-19 fund received by AAE.
dc.publisherSpringer Science and Business Media LLC
dc.relation.urlhttps://link.springer.com/10.1007/s43440-021-00300-9
dc.rightsArchived with thanks to PHARMACOLOGICAL REPORTS
dc.subjectRemdesivir
dc.subjectMedicinal
dc.subjectSARS-CoV-2
dc.subjectComputational drug design
dc.subjectNucleotide inhibitors
dc.subjectRdRp
dc.titleNovel adenosine derivatives against SARS-CoV-2 RNA-dependent RNA polymerase: an in silico perspective
dc.typeArticle
dc.identifier.journalPHARMACOLOGICAL REPORTS
dc.identifier.pmcidPMC8222949
dc.identifier.wosutWOS:000665784100001
dc.eprint.versionPost-print
dc.contributor.institutionPharmaceutical Organic Department, Faculty of Pharmacy, Cairo University, Giza, Egypt
dc.contributor.institutionUniversity of Hertfordshire Hosted By Global Academic Foundation, New Administrative Capital, Cairo, Egypt
dc.contributor.institutionBiophysics Department, Faculty of Sciences, Cairo University, Giza, Egypt
dc.contributor.institutionClinical Laboratories Department, College of Applied Medical Sciences, Jouf University, Sakakah, Kingdom of Saudi Arabia
dc.contributor.institutionMicrobiology Department, Faculty of Science, Ain Shams University, Cairo, Egypt
dc.contributor.institutionPhysics Department, Faculty of Science, Islamic University of Madinah, Medina, Kingdom of Saudi Arabia
dc.identifier.eid2-s2.0-85108669412
kaust.acknowledged.supportUnitShaheen
dc.date.published-online2021-06-24
dc.date.published-print2021-12


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