{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,24]],"date-time":"2026-10-24T00:56:42Z","timestamp":1792803402874,"version":"4.5.0"},"reference-count":140,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2022,12,15]],"date-time":"2022-12-15T00:00:00Z","timestamp":1671062400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Rhodes University postdoctoral research fellowships scheme","award":["2022"],"award-info":[{"award-number":["2022"]}],"id":[{"id":"https:\/\/ror.org\/016sewp10","id-type":"ROR","asserted-by":"crossref"}]},{"name":"Rhodes University postdoctoral research fellowships scheme","award":["141979"],"award-info":[{"award-number":["141979"]}],"id":[{"id":"https:\/\/ror.org\/016sewp10","id-type":"ROR","asserted-by":"crossref"}]},{"name":"National Research Foundation (NRF)","award":["2022"],"award-info":[{"award-number":["2022"]}]},{"name":"National Research Foundation (NRF)","award":["141979"],"award-info":[{"award-number":["141979"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>Novel constructed bioactive mixed-ligand complexes (1b) [CuII(L)2(phen)] and (2b) [ZnII(L)2(phen)] {where, L = 2-(4-morpholinobenzylideneamino)phenol), phen = 1,10-phenanthroline} have been structurally analysed by various analytical and spectroscopic techniques, including, magnetic moments, thermogravimetric analysis, and X-ray crystallography. Various analytical and spectral measurements assigned showed that all complexes appear to have an octahedral geometry. Agar gel electrophoresis\u2019s output demonstrated that the Cu(II) complex (1b) had efficient deoxyribonucleic cleavage and complex (2b) demonstrated the partial cleavage accomplished with an oxidation agent, which generates spreadable OH\u25cf through the Fenton type mechanism. The DNA binding constants observed from viscosity, UV\u2013Vis spectral, fluorometric, and electrochemical titrations were in the following sequence: (1b) &gt; (2b) &gt; (HL), which suggests that the complexes (1b\u20132b) might intercalate DNA, a possibility that is supported by the biothermodynamic measurements. In addition, the observed binding constant results of BSA by electronic absorption and fluorometric titrations indicate that complex (1b) revealed the best binding efficacy as compared to complex (2b) and free ligand. Interestingly, all compounds are found to interact with BSA through a static approach, as further attested by FRET detection. The DFT and molecular docking calculations were also performed to realize the electronic structure, reactivity, and binding capability of all test samples with CT-DNA, BSA, and the SARS-CoV-2 3CLPro, which revealed the binding energies were in a range of \u22128.1 to \u22128.9, \u22127.5 to \u221210.5 and \u22126.7\u2013\u22128.8 kcal\/mol, respectively. The higher reactivity of the complexes than the free ligand is supported by the FMO theory. Among all the observed data for antioxidant properties against DPPH\u16eb, \u16ebOH, O2\u2212\u2022 and NO\u16eb free radicals, complex (1a) had the best biological efficacy. The antimicrobial and cytotoxic characteristics of all test compounds have been studied by screening against certain selected microorganisms as well as against A549, HepG2, MCF-7, and NHDF cell lines, respectively. The observed findings revealed that the activity enhances coordination as compared to free ligand via Overtone\u2019s and Tweedy\u2019s chelation mechanisms. This is especially encouraging given that in every case, the experimental findings and theoretical detections were in perfect accord.<\/jats:p>","DOI":"10.3390\/biom12121883","type":"journal-article","created":{"date-parts":[[2022,12,16]],"date-time":"2022-12-16T02:16:41Z","timestamp":1671157001000},"page":"1883","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["An Integrated Analysis of Mechanistic Insights into Biomolecular Interactions and Molecular Dynamics of Bio-Inspired Cu(II) and Zn(II) Complexes towards DNA\/BSA\/SARS-CoV-2 3CLpro by Molecular Docking-Based Virtual Screening and FRET Detection"],"prefix":"10.3390","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5322-6503","authenticated-orcid":false,"given":"Karunganathan","family":"Sakthikumar","sequence":"first","affiliation":[{"name":"Department of Chemistry, Center for Chemico- and Biomedicinal Research (CCBR), Faculty of Science, Rhodes University, Grahamstown 6140, South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bienfait Kabuyaya","family":"Isamura","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Chemico- and Biomedicinal Research (CCBR), Faculty of Science, Rhodes University, Grahamstown 6140, South Africa"},{"name":"Department of Chemistry, The University of Manchester, Manchester M13 9PL, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6788-6449","authenticated-orcid":false,"given":"Rui Werner Ma\u00e7edo","family":"Krause","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Center for Chemico- and Biomedicinal Research (CCBR), Faculty of Science, Rhodes University, Grahamstown 6140, South Africa"},{"name":"Center for Chemico- and Biomedicinal Research (CCBR), Faculty of Science, Rhodes University, Grahamstown 6140, South Africa"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,15]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1305","DOI":"10.4155\/fmc.15.61","article-title":"N-heterocyclic carbene metal complexes as bio-organometallic antimicrobial and anticancer drugs","volume":"7","author":"Patil","year":"2015","journal-title":"Future Med. 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