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  1. Article ; Online: A detailed density functional theory exploration of the photodissociation mechanism of ruthenium complexes for photoactivated chemotherapy.

    Belletto, Daniele / Ponte, Fortuna / Mazzone, Gloria / Sicilia, Emilia

    Dalton transactions (Cambridge, England : 2003)

    2024  

    Abstract: Polypyridyl Ru(II) complexes have attracted much attention due to their potential as light-activatable anticancer agents in photoactivated chemotherapy (PACT). The action of ruthenium-based PACT compounds relies on the breaking of a coordination bond ... ...

    Abstract Polypyridyl Ru(II) complexes have attracted much attention due to their potential as light-activatable anticancer agents in photoactivated chemotherapy (PACT). The action of ruthenium-based PACT compounds relies on the breaking of a coordination bond between the metal center and an organic ligand
    Language English
    Publishing date 2024-04-24
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d4dt00834k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: The current status in computational exploration of Pt(IV) prodrug activation by reduction.

    Ponte, Fortuna / Scoditti, Stefano / Mazzone, Gloria / Sicilia, Emilia

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 23, Page(s) 15586–15599

    Abstract: Octahedral ... ...

    Abstract Octahedral Pt
    MeSH term(s) Prodrugs/pharmacology ; Prodrugs/chemistry ; Prodrugs/metabolism ; Ligands ; Antineoplastic Agents/chemistry ; Reducing Agents ; Cell Line, Tumor
    Chemical Substances Prodrugs ; Ligands ; Antineoplastic Agents ; Reducing Agents
    Language English
    Publishing date 2023-06-15
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp01150j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic Therapy and Intercalating Agent for Inducing DNA Damage.

    Ponte, Fortuna / Scoditti, Stefano / Barretta, Pierraffaele / Mazzone, Gloria

    Inorganic chemistry

    2023  Volume 62, Issue 23, Page(s) 8948–8959

    Abstract: A combined quantum-mechanical and classical molecular dynamics study of a recent Ru(II) complex with potential dual anticancer action is reported here. The main basis for the multiple action relies on the merocyanine ligand, whose electronic structure ... ...

    Abstract A combined quantum-mechanical and classical molecular dynamics study of a recent Ru(II) complex with potential dual anticancer action is reported here. The main basis for the multiple action relies on the merocyanine ligand, whose electronic structure allows the drug to be able to absorb within the therapeutic window and in turn efficiently generate
    MeSH term(s) Photosensitizing Agents/pharmacology ; Photosensitizing Agents/chemistry ; Intercalating Agents/pharmacology ; Intercalating Agents/chemistry ; Ligands ; Photochemotherapy ; DNA Damage ; Ruthenium/pharmacology ; Ruthenium/chemistry
    Chemical Substances Photosensitizing Agents ; Intercalating Agents ; Ligands ; Ruthenium (7UI0TKC3U5)
    Language English
    Publishing date 2023-05-29
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.3c00592
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: G-quadruplex DNA selective targeting for anticancer therapy: a computational study of a novel Pt

    Belletto, Daniele / Ponte, Fortuna / Sanna, Nico / Scoditti, Stefano / Sicilia, Emilia

    Dalton transactions (Cambridge, England : 2003)

    2023  Volume 52, Issue 38, Page(s) 13517–13527

    Abstract: Targeting of G-quadruplex (G-Q) nucleic acids, which are helical four-stranded structures formed from guanine-rich nucleic acid sequences, has emerged in recent years as an appealing opportunity for drug intervention in anticancer therapy. Small-molecule ...

    Abstract Targeting of G-quadruplex (G-Q) nucleic acids, which are helical four-stranded structures formed from guanine-rich nucleic acid sequences, has emerged in recent years as an appealing opportunity for drug intervention in anticancer therapy. Small-molecule drugs can stabilize quadruplex structures, promoting selective downregulation of gene expression and telomerase inhibition and also activating DNA damage responses. Thus, rational design of small molecular ligands able to selectively interact with and stabilize G-Q structures is a promising strategy for developing potent anti-cancer drugs with selective toxicity towards cancer cells over normal ones. Here, the outcomes of a thorough computational investigation of a recently synthesized monofunctional Pt
    MeSH term(s) G-Quadruplexes ; DNA/chemistry ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Base Sequence ; Ligands
    Chemical Substances DNA (9007-49-2) ; Antineoplastic Agents ; Ligands
    Language English
    Publishing date 2023-10-03
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d3dt02678g
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Activation by Glutathione in Hypoxic Environment of an Azo-based Rhodamine Activatable Photosensitizer. A Computational Elucidation.

    Ponte, Fortuna / Mazzone, Gloria / Russo, Nino / Sicilia, Emilia

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2022  Volume 28, Issue 13, Page(s) e202104083

    Abstract: In the present paper, density functional theory (DFT) has been applied to the study of the activation mechanism of a new selenium azo-rhodamine (azoSeRho) in presence of the tripeptide thiol, glutathione (GSH), as potent activatable photosensitizer to be ...

    Abstract In the present paper, density functional theory (DFT) has been applied to the study of the activation mechanism of a new selenium azo-rhodamine (azoSeRho) in presence of the tripeptide thiol, glutathione (GSH), as potent activatable photosensitizer to be employed in photodynamic therapy. The introduction of the azo group into the conjugated system of the seleno-rhodamine dye and its reaction with GSH allow the selective formation of the active photosensitizer, SeRho. Furthermore, DFT calculations have allowed to shed light on the activation mechanism of the azoSeRho photosensitizer when molecular oxygen is present and hydrogen peroxide is formed. This study is the first theoretical investigation revealing how the reductive cleavage of the azo moiety by GSH occurs. Time-dependent DFT approach has been used to evaluate the chalcogen-substitution effect on the structures and photophysical properties of the azo derivatives and, then, on the activated photosensitizers.
    MeSH term(s) Glutathione/chemistry ; Humans ; Hypoxia ; Photochemotherapy ; Photosensitizing Agents/chemistry ; Rhodamines/chemistry
    Chemical Substances Photosensitizing Agents ; Rhodamines ; Glutathione (GAN16C9B8O)
    Language English
    Publishing date 2022-02-09
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202104083
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Waste additives as biopolymers for the modification of bitumen: Mechanical performance and structural analysis characterization

    Caputo, Paolino / Algieri, Vincenzo / Maiuolo, Loredana / De Nino, Antonio / Sicilia, Emilia / Ponte, Fortuna / Calandra, Pietro / Oliviero Rossi, Cesare

    Colloids and Surfaces A: Physicochemical and Engineering Aspects. 2023 Apr., v. 663 p.131079-

    2023  

    Abstract: This work deals with the use of cellulose and treated waste cellulose in order to improve the mechanical performance of bitumen. In particular, the cellulose deriving by waste of the agri-food industry was subject to preliminary acid treatment and ... ...

    Abstract This work deals with the use of cellulose and treated waste cellulose in order to improve the mechanical performance of bitumen. In particular, the cellulose deriving by waste of the agri-food industry was subject to preliminary acid treatment and bleaching step to remove completely lignin. The present research shows the effectiveness of this biopolymer as modifier for bitumen. Fundamental rheological tests, based on a state-of-the-art dynamic shear rheometer in the temperature range from 25 °C to 100 °C were performed to evaluate the viscoelastic properties of bitumen. The aggregates including cellulose were studied by using quantum mechanical calculations at DFT level of theory. DFT results suggest the spontaneous formation of complexes stabilised through weak interactions. In order to quantify all the established interactions responsible for the stabilization of the formed aggregates, Reduced Density Gradient analysis was performed.
    Keywords acid treatment ; biopolymers ; bitumen ; cellulose ; food industry ; lignin ; quantum mechanics ; rheometers ; temperature ; viscoelasticity ; wastes ; Waste food material ; Rheology ; ILT
    Language English
    Dates of publication 2023-04
    Publishing place Elsevier B.V.
    Document type Article ; Online
    ZDB-ID 1500517-3
    ISSN 0927-7757
    ISSN 0927-7757
    DOI 10.1016/j.colsurfa.2023.131079
    Database NAL-Catalogue (AGRICOLA)

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  7. Article ; Online: How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly.

    Ponte, Fortuna / Scopelliti, Davide Maria / Sanna, Nico / Sicilia, Emilia / Mazzone, Gloria

    Molecules (Basel, Switzerland)

    2022  Volume 27, Issue 17

    Abstract: Ruthenium-based complexes represent a new frontier in light-mediated therapeutic strategies against cancer. Here, a density functional-theory-based computational investigation, of the photophysical properties of a conjugate BODIPY-Ru(II) complex, is ... ...

    Abstract Ruthenium-based complexes represent a new frontier in light-mediated therapeutic strategies against cancer. Here, a density functional-theory-based computational investigation, of the photophysical properties of a conjugate BODIPY-Ru(II) complex, is presented. Such a complex was reported to be a good photosensitizer for photodynamic therapy (PDT), successfully integrating the qualities of a NIR-absorbing distyryl-BODIPY dye and a PDT-active [Ru(bpy)
    MeSH term(s) Boron Compounds ; Photochemotherapy ; Photosensitizing Agents/pharmacology ; Ruthenium
    Chemical Substances 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene ; Boron Compounds ; Photosensitizing Agents ; Ruthenium (7UI0TKC3U5)
    Language English
    Publishing date 2022-09-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules27175635
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.MO 81: Show issues

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  8. Article ; Online: Computational Analysis of the Behavior of BODIPY Decorated Monofunctional Platinum(II) Complexes in the Dark and under Light Irradiation.

    Barretta, Pierraffaele / Ponte, Fortuna / Scoditti, Stefano / Vigna, Vincenzo / Mazzone, Gloria / Sicilia, Emilia

    The journal of physical chemistry. A

    2022  Volume 126, Issue 40, Page(s) 7159–7167

    Abstract: Dual-action drugs are occupying an important place in the scientific landscape of cancer research owing to the possibility to combine different therapeutic strategies into a single molecule. In the present work, the behavior of two BODIPY-appended ... ...

    Abstract Dual-action drugs are occupying an important place in the scientific landscape of cancer research owing to the possibility to combine different therapeutic strategies into a single molecule. In the present work, the behavior of two BODIPY-appended monofunctional Pt(II) complexes, one mononuclear and one binuclear, recently synthesized and tested for their cytotoxicity have been explored both in the dark and under light irradiation. Quantum mechanical DFT calculations have been used to carry out the exploration of the key steps, aquation and guanine attack, of the mechanism of action of Pt(II) complexes in the dark. Due to the presence of the BODIPY chromophore and the potential capability of the two investigated complexes to work as photosensitizers in PDT, time dependent DFT has been employed to calculate their photophysical properties and to inspect how the sensitizing properties of BODIPY are affected by the presence of the platinum "heavy atom". Furthermore, also the eventual influence on of the photophysical properties due to the displacement of chlorido ligands by water and of water by guanine has been taken into consideration.
    MeSH term(s) Boron Compounds ; Guanine ; Ligands ; Organoplatinum Compounds/pharmacology ; Photosensitizing Agents/pharmacology ; Photosensitizing Agents/radiation effects ; Platinum ; Water
    Chemical Substances 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene ; Boron Compounds ; Ligands ; Organoplatinum Compounds ; Photosensitizing Agents ; Water (059QF0KO0R) ; Platinum (49DFR088MY) ; Guanine (5Z93L87A1R)
    Language English
    Publishing date 2022-10-04
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.2c04544
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Antitumor Platinium(IV) Prodrugs: A Systematic Computational Exploration of Their Reduction Mechanism by l-Ascorbic Acid.

    Dabbish, Eslam / Ponte, Fortuna / Russo, Nino / Sicilia, Emilia

    Inorganic chemistry

    2019  Volume 58, Issue 6, Page(s) 3851–3860

    Abstract: The reduction mechanism of Pt(IV) anticancer prodrugs, still today a matter of debate, assisted by one of the dominant reductants in human plasma, that is l-ascorbic acid in its monodeprotonated form, has been computationally examined in this work. In ... ...

    Abstract The reduction mechanism of Pt(IV) anticancer prodrugs, still today a matter of debate, assisted by one of the dominant reductants in human plasma, that is l-ascorbic acid in its monodeprotonated form, has been computationally examined in this work. In order to check what should be the influence on the reduction rate of the identity of the ligands in axial and equatorial position, both cisplatin and oxaliplatin derivatives have been studied, varying the ligands in axial position in connection with the role they should play as bridges, trans leaving species, and proton acceptors. OH, OAc, Cl, and Br ligands have been tested as bridging/leaving ligands, whereas Cl and aspirin have been used as trans labile and less labile ligands, respectively. The most recent theoretical and experimental investigations have demonstrated that the generally adopted grouping of reduction mechanisms into inner- and outer-sphere does not properly take into account all the viable alternatives. Therefore, inner-sphere mechanisms, classified as ligand-bridged, ligand-bridged-H transfer and enolate β-carbon attack, have been explored for all the complexes under investigation. Concerning the outer-sphere mechanism, redox potentials have been calculated adopting a recently proposed procedure based on the separation between electrochemical and chemical events to evaluate their propensity to be reduced. Moreover, according to the hypothesis that the outer-sphere reduction mechanism involves the sequential addition of two electrons causing the formation of a Pt(III) intermediate, the possibility that singlet and triplet pathways can cross for the Pt(IV) cisplatin derivative having two chlorido ligands in axial position has been explored in detail. Results show that the mechanism indicated as base-assisted outer sphere can become competitive with respect to the inner one if two singlet-triplet spin inversions occur. Results presented here are helpful in addressing synthetic strategies as they show that Pt(IV) prodrugs propensity to be reduced can be properly tuned and give indications on how this aim can be accomplished.
    MeSH term(s) Antineoplastic Agents/chemistry ; Antineoplastic Agents/metabolism ; Ascorbic Acid/metabolism ; Cisplatin/chemistry ; Cisplatin/metabolism ; Electron Transport ; Humans ; Models, Molecular ; Organoplatinum Compounds/chemistry ; Organoplatinum Compounds/metabolism ; Oxidation-Reduction ; Prodrugs/chemistry ; Prodrugs/metabolism ; Reducing Agents/metabolism ; Thermodynamics
    Chemical Substances Antineoplastic Agents ; Organoplatinum Compounds ; Prodrugs ; Reducing Agents ; Ascorbic Acid (PQ6CK8PD0R) ; Cisplatin (Q20Q21Q62J)
    Language English
    Publishing date 2019-03-07
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.8b03486
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article: Tuning the photoactivated anticancer activity of Pt(iv) compounds

    Shi, Huayun / Ponte, Fortuna / Grewal, Jaspreet S / Clarkson, Guy J / Imberti, Cinzia / Hands-Portman, Ian / Dallmann, Robert / Sicilia, Emilia / Sadler, Peter J

    Chemical science

    2024  Volume 15, Issue 11, Page(s) 4121–4134

    Abstract: Photoactive prodrugs offer potential for spatially-selective antitumour activity with minimal effects on normal tissues. Excited-state chemistry can induce novel effects on biochemical pathways and combat resistance to conventional drugs. Photoactive ... ...

    Abstract Photoactive prodrugs offer potential for spatially-selective antitumour activity with minimal effects on normal tissues. Excited-state chemistry can induce novel effects on biochemical pathways and combat resistance to conventional drugs. Photoactive metal complexes in particular, have a rich and relatively unexplored photochemistry, especially an ability to undergo facile intersystem crossing and populate triplet states. We have conjugated the photoactive octahedral Pt(iv) complex
    Language English
    Publishing date 2024-02-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d3sc03092j
    Database MEDical Literature Analysis and Retrieval System OnLINE

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