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dc.contributor.authorJawaria, Rifat
dc.contributor.authorKhan, Muhammad Usman
dc.contributor.authorHussain, Mazhar
dc.contributor.authorMuhammad, Shabbir
dc.contributor.authorSagir, Muhammad
dc.contributor.authorHussain, Amjad
dc.contributor.authorAl-Sehemi, Abdullah G.
dc.date.accessioned2021-09-07T13:08:26Z
dc.date.available2021-09-07T13:08:26Z
dc.date.issued2021-07-26
dc.identifier.citationJawaria, R., Khan, M. U., Hussain, M., Muhammad, S., Sagir, M., Hussain, A., & Al-Sehemi, A. G. (2021). Synthesis and characterization of ferrocene-based thiosemicarbazones along with their computational studies for potential as inhibitors for SARS-CoV-2. Journal of the Iranian Chemical Society. doi:10.1007/s13738-021-02346-1
dc.identifier.issn1735-207X
dc.identifier.doi10.1007/s13738-021-02346-1
dc.identifier.urihttp://hdl.handle.net/10754/671096
dc.description.abstractGraphical abstract Ferrocene and its derivatives are vital class of organometallic compounds having extensive biological activities. Six novel ferrocene-based thiosemicarbazones have been synthesized through the condensation reaction of acetyl ferrocene with differently substituted thiosemicarbazide. Furthermore, we used state-of-the-art computational docking approach to explore the theoretical aspects for possible antiviral potential of our synthesized compounds. All the six compounds were docked with Mpro protein of SARS-CoV-2, which is very crucial protein for viral replication. Among the six derivatives, compounds 2 and 4 showed higher binding affinities with binding energy of − 6.7 and − 6.9 kcal/mol, respectively. The visualization of intermolecular interactions between synthesized derivatives and Mpro protein illustrated that each of compounds 2 and 4 forms two hydrogen bonds accompanied by important hydrophobic interactions. The comparison of binding affinities with some recently approved drugs like remdesivir, chloroquine and hydroxychloroquine molecules are also made. The calculated binding energies of remdesivir, chloroquine and hydroxychloroquine molecules with Mpro of COVID-19 was found to be − 7.00, − 5.20 and − 5.60 kcal/mol, respectively. The binding energy of compound 4 (− 6.9 kcal/mol) was almost equal to the remdesivir and greater than the binding energies of chloroquine and hydroxychloroquine. It is expected from the current investigation that our synthesized ferrocene-based thiosemicarbazones might have potential for drug against SARS-CoV-2. Supplementary Information The online version contains supplementary material available at 10.1007/s13738-021-02346-1.
dc.description.sponsorshipThe authors from King Khalid University extend their appreciations to Deanship of Scientific Research at King Khalid University for funding the work through Research Project (GRP/211/42). For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
dc.relation.urlhttps://link.springer.com/article/10.1007/s13738-021-02346-1#Ack1
dc.rightsArchived with thanks to Journal of the Iranian Chemical Society
dc.subjectFerrocene
dc.subjectThiosemicarbazones
dc.subjectMain Protease
dc.subjectCovid-19
dc.subjectSars-cov-2
dc.titleSynthesis and characterization of ferrocene-based thiosemicarbazones along with their computational studies for potential as inhibitors for SARS-CoV-2
dc.typeArticle
dc.identifier.journalJournal of the Iranian Chemical Society
dc.identifier.pmcidPMC8311418
dc.rights.embargodate2022-07-30
dc.eprint.versionPost-print
kaust.acknowledged.supportUnitSupercomputing Laboratory


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