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CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies

2023-07-31Artigo científico Acesso aberto
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dc.contributor.authorCarabineiro, Sónia A. C.
dc.contributor.authorDharma Rao, Gullapalli B.
dc.contributor.authorSingh, Lakhwinder
dc.contributor.authorAnjaneyulu, Bendi
dc.contributor.authorAfshari, Mozhgan
dc.contributor.institutionLAQV@REQUIMTE
dc.contributor.institutionDQ - Departamento de Química
dc.contributor.pblMDPI - Multidisciplinary Digital Publishing Institute
dc.date.accessioned2023-11-10T22:12:22Z
dc.date.available2023-11-10T22:12:22Z
dc.date.issued2023-07-31
dc.descriptionAnjaneyulu Bendi and Lakhwinder Singh express special gratitude to the management of SGT University, Gurugram, and G.B. Dharma Rao conveys his sincere thanks to the management of KPRIT, Hyderabad, for providing the facilities to conduct the research and submit this article for publication. All the authors are grateful to JNU, New Delhi, for XRD, FT-IR, and VSM characterizations and IARI, New Delhi, for TEM characterization. The authors also wish to acknowledge the support of this work by the Research Council of Shoushtar Branch, Islamic Azad University, Shoushtar, Iran. S.A.C.C. is grateful to Fundação para a Ciência e a Tecnologia (FCT), Portugal for Scientific Employment Stimulus-Institutional Call (CEEC-INST/00102/2018) and to the Associate Laboratory for Green Chemistry-LAQV financed by national funds from FCT/MCTES (UIDP/5006/2020). Publisher Copyright: © 2023 by the authors.
dc.description.abstractIn this study, we present the highly efficient and rapid synthesis of substituted dihydropyrimidinone derivatives through an ultrasound-accelerated approach. We utilize copper ferrite (CuFe2O4) magnetic nanoparticles as heterogeneous catalysts, employing the well-known Biginelli reaction, under solvent-free conditions. The impact of the solvent, catalyst amount, and catalyst type on the reaction performance is thoroughly investigated. Our method offers several notable advantages, including facile catalyst separation, catalyst reusability for up to three cycles with the minimal loss of activity, a straightforward procedure, mild reaction conditions, and impressive yields, ranging from 79% to 95%, within short reaction times of 20 to 40 min. Furthermore, in the context of fighting COVID-19, we explore the potential of substituted dihydropyrimidinone derivatives as inhibitors of three crucial SARS-CoV-2 proteins. These proteins, glycoproteins, and proteases play pivotal roles in the entry, replication, and spread of the virus. Peptides and antiviral drugs targeting these proteins hold great promise in the development of effective treatments. Through theoretical molecular docking studies, we compare the binding properties of the synthesized dihydropyrimidinone derivatives with the widely used hydroxychloroquine molecule as a reference. Our findings reveal that some of the tested molecules exhibit superior binding characteristics compared to hydroxychloroquine, while others demonstrate comparable results. These results highlight the potential of our synthesized derivatives as effective inhibitors in the fight against SARS-CoV-2.en
dc.description.versionpublishersversion
dc.description.versionpublished
dc.format.extent17
dc.format.extent9914132
dc.identifier.doi10.3390/pr11082294
dc.identifier.issn2227-9717
dc.identifier.otherPURE: 75846722
dc.identifier.otherPURE UUID: d56e433d-9487-4020-b33e-4377feaae092
dc.identifier.otherScopus: 85168923462
dc.identifier.otherWOS: 001057413500001
dc.identifier.otherORCID: /0000-0001-9913-4671/work/199418197
dc.identifier.urihttp://hdl.handle.net/10362/159845
dc.identifier.urlhttps://www.scopus.com/pages/publications/85168923462
dc.language.isoeng
dc.peerreviewedyes
dc.relationFunding Information: info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50006%2F2020/PT
dc.subjectBiginelli reaction
dc.subjectcopper ferrite
dc.subjectCOVID-19
dc.subjectdihydropyrimidinones
dc.subjectheterocycles
dc.subjectheterogeneous catalyst
dc.subjecthydroxychloroquine
dc.subjectmolecular docking
dc.subjectmulticomponent reaction
dc.subjectnanoparticles
dc.subjectBioengineering
dc.subjectChemical Engineering (miscellaneous)
dc.subjectProcess Chemistry and Technology
dc.subjectSDG 3 - Good Health and Well-being
dc.titleCuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studiesen
dc.typejournal article
degois.publication.issue8
degois.publication.titleProcesses
degois.publication.volume11
dspace.entity.typePublication
rcaap.rightsopenAccess

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