{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T09:46:30Z","timestamp":1790847990655,"version":"4.1.0"},"reference-count":88,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2023,3,28]],"date-time":"2023-03-28T00:00:00Z","timestamp":1679961600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>This work aimed to evaluate in vitro DNA binding mechanistically of cationic nitrosyl ruthenium complex [RuNOTSP]+ and its ligand (TSPH2) in detail, correlate the findings with cleavage activity, and draw conclusions about the impact of the metal center. Theoretical studies were performed for [RuNOTSP]+, TSPH2, and its anion TSP\u22122 using DFT\/B3LYP theory to calculate optimized energy, binding energy, and chemical reactivity. Since nearly all medications function by attaching to a particular protein or DNA, the in vitro calf thymus DNA (ctDNA) binding studies of [RuNOTSP]+ and TSPH2 with ctDNA were examined mechanistically using a variety of biophysical techniques. Fluorescence experiments showed that both compounds effectively bind to ctDNA through intercalative\/electrostatic interactions via the DNA helix\u2019s phosphate backbone. The intrinsic binding constants (Kb), (2.4 \u00b1 0.2) \u00d7 105 M\u22121 ([RuNOTSP]+) and (1.9 \u00b1 0.3) \u00d7 105 M\u22121 (TSPH2), as well as the enhancement dynamic constants (KD), (3.3 \u00b1 0.3) \u00d7 104 M\u22121 ([RuNOTSP]+) and (2.6 \u00b1 0.2) \u00d7 104 M\u22121 (TSPH2), reveal that [RuNOTSP]+ has a greater binding propensity for DNA compared to TSPH2. Stopped-flow investigations showed that both [RuNOTSP]+ and TSPH2 bind through two reversible steps: a fast second-order binding, followed by a slow first-order isomerization reaction via a static quenching mechanism. For the first and second steps of [RuNOTSP]+ and TSPH2, the detailed binding parameters were established. The total binding constants for [RuNOTSP]+ (Ka = 43.7 M\u22121, Kd = 2.3 \u00d7 10\u22122 M\u22121, \u0394G0 = \u221236.6 kJ mol\u22121) and TSPH2 (Ka = 15.1 M\u22121, Kd = 66 \u00d7 10\u22122 M, \u0394G0 = \u221219 kJ mol\u22121) revealed that the relative reactivity is approximately ([RuNOTSP]+)\/(TSPH2) = 3\/1. The significantly negative \u0394G0 values are consistent with a spontaneous binding reaction to both [RuNOTSP]+ and TSPH2, with the former being very favorable. The findings showed that the Ru(II) center had an effect on the reaction rate but not on the mechanism and that the cationic [RuNOTSP]+ was a more highly effective DNA binder than the ligand TSPH2 via strong electrostatic interaction with the phosphate end of DNA. Because of its higher DNA binding affinity, cationic [RuNOTSP]+ demonstrated higher cleavage efficiency towards the minor groove of pBR322 DNA via the hydrolytic pathway than TSPH2, revealing the synergy effect of TSPH2 in the form of the complex. Furthermore, the mode of interaction of both compounds with ctDNA has also been supported by molecular docking.<\/jats:p>","DOI":"10.3390\/molecules28073028","type":"journal-article","created":{"date-parts":[[2023,3,29]],"date-time":"2023-03-29T01:33:00Z","timestamp":1680053580000},"page":"3028","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["DNA Binding and Cleavage, Stopped-Flow Kinetic, Mechanistic, and Molecular Docking Studies of Cationic Ruthenium(II) Nitrosyl Complexes Containing \u201cNS4\u201d Core"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7200-4340","authenticated-orcid":false,"given":"Hadeer A.","family":"Shereef","sequence":"first","affiliation":[{"name":"Chemistry Department, Faculty of Science, Menoufia University, Shebin El-Kom 32512, Egypt"},{"name":"Clinical Pathology Department, University Hospital, Menoufia University, Shebin El-Kom 32512, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yasmine S.","family":"Moemen","sequence":"additional","affiliation":[{"name":"Clinical Pathology Department, National Liver Institute, Menoufia University, Shebin El-Kom 32512, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fawzia I.","family":"Elshami","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh 33516, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed M.","family":"El-Nahas","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science, Menoufia University, Shebin El-Kom 32512, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3717-6803","authenticated-orcid":false,"given":"Shaban Y.","family":"Shaban","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science, Kafrelsheikh University, Kafrelsheikh 33516, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4271-0118","authenticated-orcid":false,"given":"Rudi","family":"van Eldik","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Pharmacy, University of Erlangen-Nuremberg, 91058 Erlangen, Germany"},{"name":"Faculty of Chemistry, Nicolaus Copernicus University in Torun, 87-100 Torun, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2115","DOI":"10.7150\/thno.69424","article-title":"Platinum-based drugs for cancer therapy and anti-tumor Strategies","volume":"12","author":"Zhang","year":"2022","journal-title":"Theranostics"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"8113","DOI":"10.1039\/c0dt00292e","article-title":"The status of platinum anticancer drugs in the clinic and in clinical trials","volume":"39","author":"Wheate","year":"2010","journal-title":"Dalton Trans."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1038\/s41568-020-00308-y","article-title":"The rediscovery of platinum-based cancer therapy","volume":"21","author":"Rottenberg","year":"2020","journal-title":"Nat. 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