ABBV744 as a potential inhibitor of SARSCoV2 main protease enzyme against COVID19

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dc.citation.doi10.1038/S41598-020-79918-3
dc.citation.epage15
dc.citation.spage234
dc.contributor.authorZeynab Fakhar
dc.contributor.authorShama Khan
dc.contributor.authorAfrah Alkhuriji
dc.contributor.authorSuliman Y. AlOmar
dc.contributor.authorAijaz Ahmad
dc.date.accessioned2023-04-17T13:48:01Z
dc.date.available2023-04-17T13:48:01Z
dc.departmentClinical Microbiology and Infectious Diseases
dc.description.abstractA new pathogen severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2) has spread worldwide and become pandemic with thousands new deaths and infected cases globally. To address coronavirus disease (COVID‑19), currently no effective drug or vaccine is available. This necessity motivated us to explore potential lead compounds by considering drug repurposing approach targeting main protease (Mpro) enzyme of SARS‑CoV‑2. This enzyme considered to be an attractive drug target as it contributes significantly in mediating viral replication and transcription. Herein, comprehensive computational investigations were performed to identify potential inhibitors of SARS‑CoV‑2 Mpro enzyme. The structure‑based pharmacophore modeling was developed based on the co‑crystallized structure of the enzyme with its biological active inhibitor. The generated hypotheses were applied for virtual screening based PhaseScore. Docking based virtual screening workflow was used to generate hit compounds using HTVS, SP and XP based Glide GScore. The pharmacological and physicochemical properties of the selected lead compounds were characterized using ADMET. Molecular dynamics simulations were performed to explore the binding affinities of the considered lead compounds. Binding energies revealed that compound ABBV‑744 binds to the Mpro with strong affinity (ΔGbind −45.43 kcal/mol), and the complex is more stable in comparison with other protein–ligand complexes. Our study classified three best compounds which could be considered as promising inhibitors against main protease SARS‑CoV‑2 virus
dc.facultyFaculty of Health Sciences
dc.identifier.citationFakhar, Z., Khan, S., AlOmar, S.Y. et al. ABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19. Sci Rep 11, 234 (2021). https://doi.org/10.1038/s41598-020-79918-3
dc.identifier.issn2045-2322 (online)
dc.identifier.urihttps://hdl.handle.net/10539/35240
dc.journal.titleScientific reports
dc.journal.volume11
dc.publisherNature Research
dc.schoolSchool of Pathology
dc.titleABBV744 as a potential inhibitor of SARSCoV2 main protease enzyme against COVID19
dc.typeArticle
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