Investigation of Interactions Between the Protein MPro and the Vanadium Complex VO(metf)2∙H2O: A Computational Approach for COVID-19 Treatment

DOI record: { "DOI": "10.3390/biophysica5010004", "ISSN": [ "2673-4125" ], "URL": "http://dx.doi.org/10.3390/biophysica5010004", "abstract": "<jats:p>Since 2020, the attention of the scientific community has been focused on the overwhelming COVID-19 pandemic, the infectious disease caused by the coronavirus that has affected populations worldwide. The alarming number of deaths and the severity of the symptoms have driven studies aimed at combating this disease. One of the key components in the development of this disease is the protein MPro, responsible for the replication and transcription of the virus, making it an excellent biological target in research efforts seeking an effective treatment for the disease. Furthermore, studies have shown that vanadium complexes, such as bis(N′,N′-dimethylbiguanide)oxovanadium (IV), VO(metf)2∙H2O, exhibit highly promising effects for the treatment of COVID-19. This molecule contains a ligand known as metformin, which also holds a prominent place as a potential agent in the treatment of this disease due to its antiviral properties. Therefore, an investigation into the interactions between these two systems (MPro+Vanadium Complex and MPro+Metformin) is pertinent given the significance of these two molecules. Thus, computational studies such as molecular docking and classical molecular dynamics are considered advantageous, assisting in this comparative study, as well as providing a deeper understanding of the interactions that occur within each of them.</jats:p>", "alternative-id": [ "biophysica5010004" ], "author": [ { "ORCID": "https://orcid.org/0000-0002-0710-3956", "affiliation": [ { "name": "Institute of Chemistry, University of Campinas, Campinas 13083-970, SP, Brazil" } ], "authenticated-orcid": false, "family": "Tavares", "given": "Camila A.", "sequence": "first" }, { "affiliation": [ { "name": "Laboratory of Molecular Modelling, Department of Chemistry, Federal University of Lavras, Lavras 37200-000, MG, Brazil" } ], "family": "Benedito", "given": "Eduardo F.", "sequence": "additional" }, { "affiliation": [ { "name": "Laboratory of Molecular Modelling, Department of Chemistry, Federal University of Lavras, Lavras 37200-000, MG, Brazil" } ], "family": "Santos", "given": "Taináh M. R.", "sequence": "additional" }, { "affiliation": [ { "name": "Laboratory of Molecular Modelling, Department of Chemistry, Federal University of Lavras, Lavras 37200-000, MG, Brazil" } ], "family": "Santos", "given": "Rodrigo M.", "sequence": "additional" }, { "ORCID": "https://orcid.org/0000-0002-7324-1353", "affiliation": [ { "name": "Laboratory of Molecular Modelling, Department of Chemistry, Federal University of Lavras, Lavras 37200-000, MG, Brazil" }, { "name": "Department of Chemistry, Faculty of Science, University of Hradec Králové, 500 03 Hradec Králové, Czech Republic" } ], "authenticated-orcid": false, "family": "Ramalho", "given": "Teodorico C.", "sequence": "additional" } ], "container-title": "Biophysica", "container-title-short": "Biophysica", "content-domain": { "crossmark-restriction": false, "domain": [] }, "created": { "date-parts": [ [ 2025, 1, 31 ] ], "date-time": "2025-01-31T10:08:26Z", "timestamp": 1738318106000 }, "deposited": { "date-parts": [ [ 2025, 1, 31 ] ], "date-time": "2025-01-31T10:37:19Z", "timestamp": 1738319839000 }, "funder": [ { "name": "Brazilian financial agencies Conselho Nacional de Desenvolvimento Científico e Tecnológico" }, { "name": "Fundação de Amparo ao Ensino e Pesquisa de Minas Gerais" }, { "DOI": "10.13039/501100002322", "doi-asserted-by": "crossref", "id": [ { "asserted-by": "crossref", "id": "10.13039/501100002322", "id-type": "DOI" } ], "name": "Coordenação de Aperfeiçoamento de Pessoal de Nível Superior" }, { "name": "Federal University of Lavras (UFLA)" }, { "award": [ "VT2019–2021" ], "name": "Long-term development plan University of Hradec Králové" } ], "indexed": { "date-parts": [ [ 2025, 2, 1 ] ], "date-time": "2025-02-01T05:21:12Z", "timestamp": 1738387272783, "version": "3.35.0" }, "is-referenced-by-count": 0, "issue": "1", "issued": { "date-parts": [ [ 2025, 1, 31 ] ] }, "journal-issue": { "issue": "1", "published-online": { "date-parts": [ [ 2025, 3 ] ] } }, "language": "en", "license": [ { "URL": "https://creativecommons.org/licenses/by/4.0/", "content-version": "vor", "delay-in-days": 0, "start": { "date-parts": [ [ 2025, 1, 31 ] ], "date-time": "2025-01-31T00:00:00Z", "timestamp": 1738281600000 } } ], "link": [ { "URL": "https://www.mdpi.com/2673-4125/5/1/4/pdf", "content-type": "unspecified", "content-version": "vor", "intended-application": "similarity-checking" } ], "member": "1968", "original-title": [], "page": "4", "prefix": "10.3390", "published": { "date-parts": [ [ 2025, 1, 31 ] ] }, "published-online": { "date-parts": [ [ 2025, 1, 31 ] ] }, "publisher": "MDPI AG", "reference": [ { "DOI": "10.1186/s12575-020-00128-2", "doi-asserted-by": "crossref", "key": "ref_1", "unstructured": "Esakandari, H., Nabi-Afjadi, M., Fakkari-Afjadi, J., Farahmandian, N., Miresmaeili, S.-M., and Bahreini, E. 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