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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
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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
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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
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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
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Article ; Online: Computational Exploration of the Synergistic Anticancer Effect of a Multi-Action Ru(II)-Pt(IV) Conjugate.

Scoditti, Stefano / Mazzone, Gloria / Sanna, Nico / Sicilia, Emilia

Inorganic chemistry

2022 Volume 61, Issue 32, Page(s) 12903–12912

Abstract: An in-depth computational study of the ability of a recently proposed multi-action Ru(II)-Pt(IV) conjugate to act as a photosensitizer in photodynamic therapy (PDT) and chemotherapeutic drugs is presented here. The investigated complex is characterized ... ...

Abstract	An in-depth computational study of the ability of a recently proposed multi-action Ru(II)-Pt(IV) conjugate to act as a photosensitizer in photodynamic therapy (PDT) and chemotherapeutic drugs is presented here. The investigated complex is characterized by a polypyridyl Ru(II) chromophore linked to a Pt(IV) complex that, acting as a prodrug, should be activated by reduction releasing the Ru-based chromophore that can absorb light of proper wavelength to be used in PDT. The reaction mechanism for active species formation has been fully elucidated by means of density functional theory and its time-dependent extension. The reduction mechanism, assisted by ascorbate, of the Pt(IV) prodrug to the Pt(II) active species has been explored, taking into consideration all the possible modes of attack of the reductant for releasing the axial ligands and affording active cisplatin. Given the similarity in the photophysical properties of the chromophore linked or not to the Pt(IV) complex, both the Ru(II)-Pt(IV) conjugate precursor and the Ru(II) chromophore should be able to act as PDT photosensitizers according to type I and type II photoprocesses. In particular, they are able to generate singlet oxygen cytotoxic species as well as auto-ionize to form highly reactive O
MeSH term(s)	Antineoplastic Agents/pharmacology ; Photochemotherapy ; Photosensitizing Agents/pharmacology ; Prodrugs ; Ruthenium/pharmacology ; Singlet Oxygen
Chemical Substances	Antineoplastic Agents ; Photosensitizing Agents ; Prodrugs ; Singlet Oxygen (17778-80-2) ; Ruthenium (7UI0TKC3U5)
Language	English
Publishing date	2022-07-28
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.2c02223
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Article ; Online: Porphyrins and Metalloporphyrins Combined with N-Heterocyclic Carbene (NHC) Gold(I) Complexes for Photodynamic Therapy Application: What Is the Weight of the Heavy Atom Effect?

Scoditti, Stefano / Chiodo, Francesco / Mazzone, Gloria / Richeter, Sébastien / Sicilia, Emilia

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 13

Abstract: The photophysical properties of two classes of porphyrins and metalloporphyrins linked to N-heterocyclic carbene (NHC) Au(I) complexes have been investigated by means of density functional theory and its time-dependent extension for their potential ... ...

Abstract	The photophysical properties of two classes of porphyrins and metalloporphyrins linked to N-heterocyclic carbene (NHC) Au(I) complexes have been investigated by means of density functional theory and its time-dependent extension for their potential application in photodynamic therapy. For this purpose, the absorption spectra, the singlet-triplet energy gaps, and the spin-orbit coupling (SOC) constants have been determined. The obtained results show that all the studied compounds possess the appropriate properties to generate cytotoxic singlet molecular oxygen, and consequently, they can be employed as photosensitizers in photodynamic therapy. Nevertheless, on the basis of the computed SOCs and the analysis of the metal contribution to the involved molecular orbitals, a different influence in terms of the heavy atom effect in promoting the intersystem crossing process has been found as a function of the identity of the metal center and its position in the center of the porphyrin core or linked to the peripheral NHC.
MeSH term(s)	Gold ; Metalloporphyrins/therapeutic use ; Methane/analogs & derivatives ; Photochemotherapy/methods ; Porphyrins ; Singlet Oxygen
Chemical Substances	Metalloporphyrins ; Porphyrins ; Singlet Oxygen (17778-80-2) ; carbene (2465-56-7) ; Gold (7440-57-5) ; Methane (OP0UW79H66)
Language	English
Publishing date	2022-06-23
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/molecules27134046
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Article ; Online: Anticancer Activity, Reduction Mechanism and G-Quadruplex DNA Binding of a Redox-Activated Platinum(IV)-Salphen Complex.

Vigna, Vincenzo / Scoditti, Stefano / Spinello, Angelo / Mazzone, Gloria / Sicilia, Emilia

International journal of molecular sciences

2022 Volume 23, Issue 24

Abstract: Aiming at reducing the unselective cytotoxicity of Pt(II) chemotherapeutics, a great deal of effort has been concentrated into the design of metal-containing drugs with different anticancer mechanisms of action. Inert Pt(IV) prodrugs have been proposed ... ...

Abstract	Aiming at reducing the unselective cytotoxicity of Pt(II) chemotherapeutics, a great deal of effort has been concentrated into the design of metal-containing drugs with different anticancer mechanisms of action. Inert Pt(IV) prodrugs have been proposed to be a valid alternative as they are activated by reduction directly into the cell releasing active Pt(II) species. On the other hand, a promising strategy for designing metallodrugs is to explore new potential biological targets rather than canonical B-DNA. G-quadruplex nucleic acid, obtained by self-assembly of guanine-rich nucleic acid sequences, has recently been considered an attractive target for anticancer drug design. Therefore, compounds capable of binding and stabilizing this type of DNA structure would be greatly beneficial in anticancer therapy. Here, computational analysis reports the mechanism of action of a recently synthesized Pt(IV)-salphen complex conjugating the inertness of Pt(IV) prodrugs with the ability to bind G-quadruplexes of the corresponding Pt(II) complex. The reduction mechanism of the Pt(IV) complex with a biological reducing agent was investigated in depth by means of DFT, whereas classical MD simulations were carried out to shed light into the binding mechanism of the released Pt(II) complex. The results show that the Pt(IV) prodrug may be reduced by both inner- and outer-sphere mechanisms, and the active Pt(II) complex, as a function of its protonation state, stabilizes the G-quadruplex DNA prevalently, either establishing π-stacking interactions with the terminal G-tetrad or through electrostatic interactions along with H-bonds formation.
Language	English
Publishing date	2022-12-08
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2019364-6
ISSN	1422-0067 ; 1422-0067 ; 1661-6596
ISSN (online)	1422-0067
ISSN	1422-0067 ; 1661-6596
DOI	10.3390/ijms232415579
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Article ; Online: Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study.

Korany, Mohamed / Ritacco, Ida / Dabbish, Eslam / Sicilia, Emilia / Shoeib, Tamer

Journal of chemical information and modeling

2022 Volume 62, Issue 18, Page(s) 4411–4419

Abstract: Cyclophosphamide is a well-known anticancer agent acting by means of DNA alkylation. Associated with its tumor selectivity, it also possesses a wide spectrum of toxicities. As the requirement of metabolic activation before cyclophosphamide exerts either ... ...

Abstract	Cyclophosphamide is a well-known anticancer agent acting by means of DNA alkylation. Associated with its tumor selectivity, it also possesses a wide spectrum of toxicities. As the requirement of metabolic activation before cyclophosphamide exerts either its therapeutic or toxic effects is well recognized, research aiming at elucidating the pathways that lead to the activation of this drug is of key importance. This has created the necessity for developing an effective analytical method for detecting cyclophosphamide and its breakdown products. In this paper, an Acquity TQ tandem quadrupole mass spectrometer equipped with electrospray ionization in positive-ion mode was employed for detecting cyclophosphamide in its protonated form. The full-scan mass spectrum of cyclophosphamide shows two ion clusters displaying the characteristic isotopic pattern of two chlorine atoms and assigned as sodiated cyclophosphamide, [CP + Na]
MeSH term(s)	Antineoplastic Agents/chemistry ; Chlorine ; Cyclophosphamide/chemistry ; DNA ; Ions ; Oxides ; Oxygen ; Protein Subunits ; Spectrometry, Mass, Electrospray Ionization/methods
Chemical Substances	Antineoplastic Agents ; Ions ; Oxides ; Protein Subunits ; Chlorine (4R7X1O2820) ; Cyclophosphamide (8N3DW7272P) ; DNA (9007-49-2) ; Oxygen (S88TT14065)
Language	English
Publishing date	2022-09-09
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	190019-5
ISSN	1549-960X ; 0095-2338
ISSN (online)	1549-960X
ISSN	0095-2338
DOI	10.1021/acs.jcim.2c00627
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Article ; Online: Is the cytotoxic activity of phenanthriplatin dependent on the specific size of the phenanthridine ligand π system?

Scoditti, Stefano / Dabbish, Eslam / Sicilia, Emilia

Journal of inorganic biochemistry

2021 Volume 219, Page(s) 111447

Abstract: The monofunctional Pt(II) drug phenanthriplatin is a leading preclinical anticancer drug, whose main characteristic is the presence of the extended aromatic system of the phenanthridine ligand, which allows intercalation. Intercalation, in turn, induces ... ...

Abstract	The monofunctional Pt(II) drug phenanthriplatin is a leading preclinical anticancer drug, whose main characteristic is the presence of the extended aromatic system of the phenanthridine ligand, which allows intercalation. Intercalation, in turn, induces DNA unwinding and facilitates DNA binding. Aiming at verifying to what extent the peculiar cytotoxic activity of phenanthriplatin depends on the specific size of the aromatic system, two phenanthriplatin derivatives have been designed increasing the number of the rings in the N-heterocyclic ligand, and their reactivity has been computationally investigated. Both quantum mechanical DFT computations and molecular dynamics (MD) simulations have been employed to investigate some of the aspects that are considered important for the activity of Pt(II) monofunctional complexes. In particular, the substitution of the chlorido ligand with water, subsequent interaction of the aquated complexes with guanine as a model, eventual deactivation by the model N-acetyl methionine as well as intercalation into, binding to and distortion of DNA have been examined. The outcomes of such analysis have been compared with the analogous ones for the phenanthriplatin complex in order to highlight how the addition of one more ring to the phenanthridine ligand and, eventually, its identity influence the reactivity and, consequently, the cytotoxic profile of the complexes.
MeSH term(s)	Antineoplastic Agents/chemistry ; DNA/chemistry ; Guanine/chemistry ; Intercalating Agents/chemistry ; Ligands ; Methionine/analogs & derivatives ; Methionine/chemistry ; Molecular Dynamics Simulation ; Molecular Structure ; Organoplatinum Compounds/chemistry ; Phenanthridines/chemistry ; Quantum Theory
Chemical Substances	Antineoplastic Agents ; Intercalating Agents ; Ligands ; Organoplatinum Compounds ; Phenanthridines ; phenanthriplatin ; Guanine (5Z93L87A1R) ; DNA (9007-49-2) ; N-acetylmethionine (9J12WX5B6A) ; Methionine (AE28F7PNPL)
Language	English
Publishing date	2021-03-27
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	162843-4
ISSN	1873-3344 ; 0162-0134
ISSN (online)	1873-3344
ISSN	0162-0134
DOI	10.1016/j.jinorgbio.2021.111447
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Article ; Online: Computational Analysis of Photophysical Properties and Reactivity of a New Phototherapeutic Cyclometalated Au(III)-Hydride Complex.

Scoditti, Stefano / Mazzone, Gloria / Sicilia, Emilia

Chemistry (Weinheim an der Bergstrasse, Germany)

2021 Volume 27, Issue 62, Page(s) 15528–15535

Abstract: Gold(III) complexes have recently emerged as new versatile and efficacious metal containing anticancer agents. In an attempt to reconcile the specific affinity of such complexes for target sulfur containing biomolecules with their capability to strongly ... ...

Abstract	Gold(III) complexes have recently emerged as new versatile and efficacious metal containing anticancer agents. In an attempt to reconcile the specific affinity of such complexes for target sulfur containing biomolecules with their capability to strongly bind thiol-containing compounds widely distributed in non-tumoral cells, a new series of cyclometalated Au(III)-hydride complexes has been proposed as photoactivatable anticancer prodrugs. Here, the computational exploration of the photophysical properties and reactivity in dark and under light irradiation of the first member of the series, named 1 a, is reported. Complex 1 a low hydricity in dark together with facile hydride substitution leading to H
MeSH term(s)	Antineoplastic Agents ; Gold ; Ligands ; Light ; Photosensitizing Agents
Chemical Substances	Antineoplastic Agents ; Ligands ; Photosensitizing Agents ; Gold (7440-57-5)
Language	English
Publishing date	2021-10-06
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.202102701
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