LAPSE:2023.36653
Published Article
LAPSE:2023.36653
CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies
September 20, 2023
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.
Keywords
Biginelli reaction, copper ferrite, COVID-19, dihydropyrimidinones, heterocycles, heterogeneous catalyst, hydroxychloroquine, molecular docking, multicomponent reaction, nanoparticles
Subject
Suggested Citation
Carabineiro SAC, Dharma Rao GB, Singh L, Anjaneyulu B, Afshari M. CuFe2O4 Magnetic Nanoparticles as Heterogeneous Catalysts for Synthesis of Dihydropyrimidinones as Inhibitors of SARS-CoV-2 Surface Proteins—Insights from Molecular Docking Studies. (2023). LAPSE:2023.36653
Author Affiliations
Carabineiro SAC: LAQV-REQUIMTE, Department of Chemistry, NOVA School of Science and Technology, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal [ORCID]
Dharma Rao GB: Department of Chemistry, Kommuri Pratap Reddy Institute of Technology, Hyderabad 500088, Telangana, India [ORCID]
Singh L: Department of Chemistry, Faculty of Science, SGT University, Gurugram 122505, Haryana, India
Anjaneyulu B: Department of Chemistry, Faculty of Science, SGT University, Gurugram 122505, Haryana, India
Afshari M: Department of Chemistry, Shoushtar Branch, Islamic Azad University, Shoushtar, Iran [ORCID]
Journal Name
Processes
Volume
11
Issue
8
First Page
2294
Year
2023
Publication Date
2023-07-31
Published Version
ISSN
2227-9717
Version Comments
Original Submission
Other Meta
PII: pr11082294, Publication Type: Journal Article
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LAPSE:2023.36653
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doi:10.3390/pr11082294
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Sep 20, 2023
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CC BY 4.0
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[v1] (Original Submission)
Sep 20, 2023
 
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Sep 20, 2023
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Original Submitter
Calvin Tsay
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