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Applied Sciences
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Design of New Organometallic Bioactive Molecules
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Design of New Organometallic Bioactive Molecules

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".

Deadline for manuscript submissions: closed (10 October 2021) | Viewed by 4932

Special Issue Editor

Prof. Dr. Silvia Bordoni

E-Mail Website
Guest Editor
Department of Industrial Chemistry "Toso Montanari", Alma Mater Studiorum Università di Bologna, Bologna, Italy
Interests: design of novel bio-mimicking ligands for transition metal complexes

Special Issue Information

Dear Colleagues,

A plausible definition for bio-organometallic compounds invokes the presence of one M–C bond at the very least, which connects low-valent metal fragments with biomolecules or behaves as a bioactive species. However, examples such as Fe-haeme type, Molibdopterin or Cobalamines do not globally fit these requirements, particularly concerning oxidation state. The difficulty in seeking a convincing global definition for this attractive branch of chemistry reveals wider perspectives to stimulate the disclosure of new unexplored frontiers in the field of living beings’ secrets.

Prof. Dr. Silvia Bordoni
Guest Editor

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Keywords

  • Ligand to metal bonding
  • Transition metal active sites
  • Main group active sites
  • Enzymatic mechanisms
  • Structure–activity relationship
  • Activation of carbon dioxide
  • Dehydrogenase
  • Methanogenesis
  • Variability and flexibility in ligand coordination
  • Organometallics in therapy and diagnosis

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Published Papers (2 papers)

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Research

10 pages, 1002 KiB  
Article
The Cytotoxic Activity of Diiron Bis-Cyclopentadienyl Complexes with Bridging C3-Ligands
by Simona Braccini, Giacomo Provinciali, Lorenzo Biancalana, Guido Pampaloni, Federica Chiellini and Fabio Marchetti
Appl. Sci. 2021, 11(10), 4351; https://doi.org/10.3390/app11104351 - 11 May 2021
Cited by 5 | Viewed by 1856
Abstract
Diiron bis-cyclopentadienyl bis-carbonyl cationic complexes with a bridging vinyliminium ligand, [Fe2Cp2(CO)(μ-CO){μ-η1:η3-C3(R′)C2HC1NMe(R″)}]CF3SO3 (R = Xyl = 2,6-C6H3Me2, R′ = Ph, R″ [...] Read more.
Diiron bis-cyclopentadienyl bis-carbonyl cationic complexes with a bridging vinyliminium ligand, [Fe2Cp2(CO)(μ-CO){μ-η1:η3-C3(R′)C2HC1NMe(R″)}]CF3SO3 (R = Xyl = 2,6-C6H3Me2, R′ = Ph, R″ = H, 2a; R = Xyl, R′ = R″ = Me, 2b; R = R′ = Me, R″ = H, 2c; R = Me, R′ = 2-naphthyl, R″ = H, 2d; R = Me, R′ = R″ = Ph, 2e), are easily available from commercial chemicals, robust in aqueous media and exert a variable in vitro cytotoxicity against cancer cell lines depending on the nature of the substituents on the vinyliminium ligand. The anticancer activity is, at least in part, associated to fragmentation reactions, leading to iron oxidation and active neutral and well-defined monoiron species. We report an innovative synthetic procedure for the preparation of 2a,c,d, and a facile method to access the monoiron derivative of 2a, i.e., [FeCp(CO){C1(NMeXyl)C2HC3(Ph)C(O)}] (3a). According to IC50 analyses at different times of incubation of the complexes, 3a is significantly faster in inhibiting cell viability compared to its diiron precursor 2a. The neutral complexes [Fe2Cp2(CO)(μ-CO){μ-k1N:k1C:k1C-C3(R′)C2(Se)C1(NMe2)C4(CO2Y)C5(CO2Y)}] (R′ = Y = Me, 4a; R′ = Pr, Y = tBu, 4b; R′ = Y = Et, 4c) are obtained via the two-step modification of the vinyliminium moiety and comprise a bridging selenophene-decorated alkylidene ligand. The antiproliferative activity exhibited by 4a-c is moderate but comparable on the ovarian cancer cell line A2780 and the corresponding cisplatin resistant cell line, A2780cisR. Complexes 4a-c in aqueous solutions undergo progressive release of the alkylidene ligand as a functionalized selenophene, this process being slower in cell culture medium. Since the released selenophenes SeC1{C(O)R′}C2(NMe2)C3(CO2Y)C4(CO2Y) (R′ = Y = Me, 5a; R′ = Pr, Y = tBu, 5b) are substantially not cytotoxic, it is presumable that the activity of 4a-c is largely ascribable to the {Fe2Cp2(CO)2} scaffold. Full article
(This article belongs to the Special Issue Design of New Organometallic Bioactive Molecules)
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19 pages, 5784 KiB  
Article
Ruthenium–Thymine Acetate Binding Modes: Experimental and Theoretical Studies
by Silvia Bordoni, Stefano Cerini, Riccardo Tarroni, Magda Monari, Gabriele Micheletti and Carla Boga
Appl. Sci. 2021, 11(7), 3113; https://doi.org/10.3390/app11073113 - 31 Mar 2021
Cited by 2 | Viewed by 2414
Abstract
Ruthenium complexes have proved to exhibit antineoplastic activity, related to the interaction of the metal ion with DNA. In this context, synthetic and theoretical studies on ruthenium binding modes of thymine acetate (THAc) have been focused to shed light on the structure-activity relationship. [...] Read more.
Ruthenium complexes have proved to exhibit antineoplastic activity, related to the interaction of the metal ion with DNA. In this context, synthetic and theoretical studies on ruthenium binding modes of thymine acetate (THAc) have been focused to shed light on the structure-activity relationship. This report deals with the reaction between dihydride ruthenium mer-[Ru(H)2(CO)(PPh3)3], 1 and the thymine acetic acid (THAcOH) selected as model for nucleobase derivatives. The reaction in refluxing toluene between 1 and THAcOH excess, by H2 release affords the double coordinating species κ1-(O)THAc-, κ2-(O,O)THAc-[Ru(CO)(PPh3)2], 2. The X-ray crystal structure confirms a simultaneous monohapto, dihapto- THAc coordination in a reciprocal facial disposition. Stepwise additions of THAcOH allowed to intercept the monohapto mer-κ1(O)THAc-Ru(CO)H(PPh3)3] 3 and dihapto trans(P,P)-κ2(O,O)THAc-[Ru(CO)H(PPh3)2] 4 species. Nuclear magnetic resonance (NMR) studies, associated with DFT (Density Function Theory)-calculations energies and analogous reactions with acetic acid, supported the proposed reaction path. As evidenced by the crystal supramolecular hydrogen-binding packing and 1H NMR spectra, metal coordination seems to play a pivotal role in stabilizing the minor [(N=C(OH)] lactim tautomers, which may promote mismatching to DNA nucleobase pairs as a clue for its anticancer activity. Full article
(This article belongs to the Special Issue Design of New Organometallic Bioactive Molecules)
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