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

Detalhes bibliográficos
Autor(a) principal: Carabineiro, Sónia A. C.
Data de Publicação: 2023
Outros Autores: Dharma Rao, Gullapalli B., Singh, Lakhwinder, Anjaneyulu, Bendi, Afshari, Mozhgan
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/159845
Resumo: Anjaneyulu 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.
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spelling CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking StudiesBiginelli reactioncopper ferriteCOVID-19dihydropyrimidinonesheterocyclesheterogeneous catalysthydroxychloroquinemolecular dockingmulticomponent reactionnanoparticlesBioengineeringChemical Engineering (miscellaneous)Process Chemistry and TechnologySDG 3 - Good Health and Well-beingAnjaneyulu 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.In 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.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNCarabineiro, Sónia A. C.Dharma Rao, Gullapalli B.Singh, LakhwinderAnjaneyulu, BendiAfshari, Mozhgan2023-11-10T22:12:22Z2023-07-312023-07-31T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article17application/pdfhttp://hdl.handle.net/10362/159845eng2227-9717PURE: 75846722https://doi.org/10.3390/pr11082294info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:42:22Zoai:run.unl.pt:10362/159845Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:57:45.102787Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
title CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
spellingShingle CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
Carabineiro, Sónia A. C.
Biginelli reaction
copper ferrite
COVID-19
dihydropyrimidinones
heterocycles
heterogeneous catalyst
hydroxychloroquine
molecular docking
multicomponent reaction
nanoparticles
Bioengineering
Chemical Engineering (miscellaneous)
Process Chemistry and Technology
SDG 3 - Good Health and Well-being
title_short CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
title_full CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
title_fullStr CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
title_full_unstemmed CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
title_sort CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
author Carabineiro, Sónia A. C.
author_facet Carabineiro, Sónia A. C.
Dharma Rao, Gullapalli B.
Singh, Lakhwinder
Anjaneyulu, Bendi
Afshari, Mozhgan
author_role author
author2 Dharma Rao, Gullapalli B.
Singh, Lakhwinder
Anjaneyulu, Bendi
Afshari, Mozhgan
author2_role author
author
author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
DQ - Departamento de Química
RUN
dc.contributor.author.fl_str_mv Carabineiro, Sónia A. C.
Dharma Rao, Gullapalli B.
Singh, Lakhwinder
Anjaneyulu, Bendi
Afshari, Mozhgan
dc.subject.por.fl_str_mv Biginelli reaction
copper ferrite
COVID-19
dihydropyrimidinones
heterocycles
heterogeneous catalyst
hydroxychloroquine
molecular docking
multicomponent reaction
nanoparticles
Bioengineering
Chemical Engineering (miscellaneous)
Process Chemistry and Technology
SDG 3 - Good Health and Well-being
topic Biginelli reaction
copper ferrite
COVID-19
dihydropyrimidinones
heterocycles
heterogeneous catalyst
hydroxychloroquine
molecular docking
multicomponent reaction
nanoparticles
Bioengineering
Chemical Engineering (miscellaneous)
Process Chemistry and Technology
SDG 3 - Good Health and Well-being
description Anjaneyulu 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.
publishDate 2023
dc.date.none.fl_str_mv 2023-11-10T22:12:22Z
2023-07-31
2023-07-31T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/159845
url http://hdl.handle.net/10362/159845
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2227-9717
PURE: 75846722
https://doi.org/10.3390/pr11082294
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
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