2024
Barretta, P.; Ponte, F.; Escudero, D.; Mazzone, G. Computational Exploration of the Mechanism of Action of a Sorafenib-Containing Ruthenium Complex as an Anticancer Agent for Photoactivated Chemotherapy. Molecules 2024, 29, 4298, doi:10.3390/molecules29184298.
Shi, H.; Carter, O.W.L.; Ponte, F.; Imberti, C.; Gomez-Gonzalez, M.A.; Cacho-Nerin, F.; Quinn, P.D.; Parker, J.E.; Sicilia, E.; Huang, H.; et al. A Photodynamic and Photochemotherapeutic Platinum-Iridium Charge-Transfer Conjugate for Anticancer Therapy. Angew. Chemie Int. Ed. 2024, 63, e202400476, doi:10.1002/ANIE.202400476.
Vigna, V.; Cova, T.F.G.G.; Nunes, S.C.C.; Pais, A.A.C.C.; Sicilia, E. Machine Learning-Based Prediction of Reduction Potentials for Pt IV Complexes. J. Chem. Inf. Model. 2024, 64, 3733–3743, doi:10.1021/acs.jcim.4c00315.
Dabbish, E.; Scoditti, S.; Shehata, M.N.I.; Ritacco, I.; Ibrahim, M.A.A.; Shoeib, T.; Sicilia, E. Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study. J. Comput. Chem. 2024, 45, 663–670, doi:10.1002/jcc.27280.
Belletto, D.; Vigna, V.; Barretta, P.; Ponte, F.; Mazzone, G.; Scoditti, S.; Sicilia, E. Computational assessment of the use of graphene‐based nanosheets as Pt(II) chemotherapeutics delivery systems. J. Comput. Chem. 2024, 45, 2059–2070, doi:10.1002/jcc.27394.
Barretta, P.; Scoditti, S.; Belletto, D.; Ponte, F.; Vigna, V.; Mazzone, G.; Sicilia, E. Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT‐related properties. J. Comput. Chem. 2024, 45, 2034–2041, doi:10.1002/jcc.27392.
Barretta, P.; Ponte, F.; Mazzone, G. Rational design by DFT calculations of new metal complexes for photodynamic therapy based on an H2O2-Responsive Ir(III) photosensitizer activatable in physiological environment. J. Mol. Liq. 2024, 402, 124761, doi:10.1016/j.molliq.2024.124761.
Imran, M.; Kurganskii, I.; Taddei, M.; Butera, V.; Zhao, J.; Fedin, M. V.; Di Donato, M.; Mazzone, G. Triplet Excited State Mechanistic Study of meso ‐Substituted Methylthio Bodipy Derivative: Time‐Resolved Optical and Electron Paramagnetic Resonance Spectral Studies. ChemPhotoChem 2024, 8, e202300320, doi:10.1002/cptc.202300320.
Caligiuri, R.; Massai, L.; Geri, A.; Ricciardi, L.; Godbert, N.; Facchetti, G.; Lupo, M.G.; Rossi, I.; Coffetti, G.; Moraschi, M.; et al. Cytotoxic Pt(II) complexes containing alizarin: a selective carrier for DNA metalation. Dalt. Trans. 2024, 53, 2602–2618, doi:10.1039/d3dt03889k.
Shi, H.; Ward-Deitrich, C.; Ponte, F.; Sicilia, E.; Goenaga-Infante, H.; Sadler, P.J. Photosubstitution and photoreduction of a diazido platinum(IV) anticancer complex. Dalt. Trans. 2024, 53, 13044–13054, doi:10.1039/D4DT01587H.
Scoditti, S.; Rotundo, A.M.; Mazzone, G.; Sicilia, E. Manganese PNN pincer complex for hydrogenation of carbamate and urea derivatives: Reaction mechanism examined by DFT calculations. Mol. Catal. 2024, 556, 113923, doi:10.1016/j.mcat.2024.113923.
Belletto, D.; Ponte, F.; Mazzone, G.; Sicilia, E. A detailed density functional theory exploration of the photodissociation mechanism of ruthenium complexes for photoactivated chemotherapy. Dalt. Trans. 2024, 53, 8243–8253, doi:10.1039/D4DT00834K.
Shi, H.; Ponte, F.; Grewal, J.S.; Clarkson, G.J.; Imberti, C.; Hands-Portman, I.; Dallmann, R.; Sicilia, E.; Sadler, P.J. Tuning the photoactivated anticancer activity of Pt(IV) compounds via distant ferrocene conjugation. Chem. Sci. 2024, 15, 4121–4134, doi:10.1039/D3SC03092J.
2023
Zhao, X.; Kurganskii, I.; Elmali, A.; Zhao, J.; Karatay, A.; Mazzone, G.; Fedin, M. Electron transfer and intersystem crossing in the coumarin-anthracene electron donor-acceptor dyads. Dye. Pigment. 2023, 218, 111480, doi:10.1016/j.dyepig.2023.111480.
Yu, Z.; Sukhanov, A.A.; Xiao, X.; Iagatti, A.; Doria, S.; Butera, V.; Zhao, J.; Voronkova, V.K.; Di Donato, M.; Mazzone, G. Observation of Long-Lived Charge-Separated States in Anthraquinone–Phenothiazine Electron Donor–Acceptor Dyads: Transient Optical and Electron Paramagnetic Resonance Spectroscopic Studies. J. Phys. Chem. B 2023, 127, 5905–5923, doi:10.1021/acs.jpcb.3c02723.
Ponte, F.; Scoditti, S.; Mazzone, G.; Sicilia, E. The current status in computational exploration of Pt(IV) prodrug activation by reduction. Phys. Chem. Chem. Phys. 2023, 25, 15586–15599, doi:10.1039/D3CP01150J.
Barretta, P.; Mazzone, G. Mechanism of action of an Ir(III) complex bearing a boronic acid active as a H2O2 -responsive photosensitizer: ROS generation and quinone methide release for GSH scavenging. Inorg. Chem. Front. 2023, 10, 3686–3698, doi:10.1039/D3QI00203A.
Ponte, F.; Scoditti, S.; Barretta, P.; Mazzone, G. Computational Assessment of a Dual-Action Ru(II)-Based Complex: Photosensitizer in Photodynamic Therapy and Intercalating Agent for Inducing DNA Damage. Inorg. Chem. 2023, 62, 8948–8959, doi:10.1021/acs.inorgchem.3c00592.
Imran, M.; Cao, H.; Zhao, J.; Mazzone, G. Does Twisted Molecular Structure Always Induce Intersystem Crossing? A Case Study with Near-IR Absorbing 1,8-Diazabicyclo[5.4.0]undec-7-ene-fused Naphthaldiimide. J. Phys. Chem. A 2023, 127, 4856–4866, doi:10.1021/acs.jpca.3c02161.
Caputo, P.; Algieri, V.; Maiuolo, L.; De Nino, A.; Sicilia, E.; Ponte, F.; Calandra, P.; Oliviero Rossi, C. Waste additives as biopolymers for the modification of bitumen: Mechanical performance and structural analysis characterization. Colloids Surfaces A Physicochem. Eng. Asp. 2023, 663, 131079, doi:10.1016/J.COLSURFA.2023.131079.
Corrente, G.A.; González, D.A.; Aktas, E.; Capodilupo, A.L.; Mazzone, G.; Ruighi, F.; Accorsi, G.; Imbardelli, D.; Rodriguez‐Seco, C.; Martinez‐Ferrero, E.; et al. Vis–NIR Electrochromism and NIR–Green Electroluminochromism in Dual Functional Benzothiadiazole‐Arylamine Mixed‐Valence Compounds. Adv. Opt. Mater. 2023, 11, 2201506, doi:10.1002/adom.202201506.
2022
Vigna, V.; Scoditti, S.; Spinello, A.; Mazzone, G.; Sicilia, E. Anticancer Activity, Reduction Mechanism and G-Quadruplex DNA Binding of a Redox-Activated Platinum(IV)–Salphen Complex. Int. J. Mol. Sci. 2022, 23, 15579, doi:10.3390/ijms232415579.
Yang, X.; Ma, L.; Shao, H.; Zhou, Z.; Ling, X.; Yao, M.; Luo, G.; Scoditti, S.; Sicilia, E.; Mazzone, G.; et al. Riboflavin-Promoted In Situ Photoactivation of Dihydroalkaloid Prodrugs for Cancer Therapy. J. Med. Chem. 2022, 65, 15738–15748, doi:10.1021/acs.jmedchem.2c01262.
Caligiuri, R.; Di Maio, G.; Godbert, N.; Scarpelli, F.; Candreva, A.; Rimoldi, I.; Facchetti, G.; Lupo, M.G.; Sicilia, E.; Mazzone, G.; et al. Curcumin-based ionic Pt(II) complexes: antioxidant and antimicrobial activity. Dalt. Trans. 2022, 51, 16545–16556, doi:10.1039/d2dt01653b.
Barretta, P.; Ponte, F.; Scoditti, S.; Vigna, V.; Mazzone, G.; Sicilia, E. Computational Analysis of the Behavior of BODIPY Decorated Monofunctional Platinum(II) Complexes in the Dark and under Light Irradiation. J. Phys. Chem. A 2022, 126, 7159–7167, doi:10.1021/acs.jpca.2c04544.
Korany, M.; Ritacco, I.; Dabbish, E.; Sicilia, E.; Shoeib, T. Analysis of the Fragmentation Pathways for the Collision-Induced Dissociation of Protonated Cyclophosphamide: A Mass Spectrometry and Quantum Mechanical Study. J. Chem. Inf. Model. 2022, 62, 4411–4419, doi:10.1021/acs.jcim.2c00627.
Butera, V.; Mazzone, G.; Detz, H. Dinuclear Ruthenium(II)-Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties*. ChemPhotoChem 2022, e202200094, doi:10.1002/CPTC.202200094.
De Simone, B.C.; Mazzone, G.; Toscano, M.; Russo, N. On the origin of photodynamic activity of hypericin and its iodine-containing derivatives. J. Comput. Chem. 2022, 43, 2037–2042, doi:10.1002/JCC.27002.
Ponte, F.; Scopelliti, D.M.; Sanna, N.; Sicilia, E.; Mazzone, G. How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly. Molecules 2022, 27, 5635, doi:10.3390/molecules27175635.
Falcone, E.; Ritacca, A.G.; Hager, S.; Schueffl, H.; Vileno, B.; Khoury, Y. El; Hellwig, P.; Kowol, C.R.; Heffeter, P.; Sicilia, E.; et al. Copper-Catalyzed Glutathione Oxidation is Accelerated by the Anticancer Thiosemicarbazone Dp44mT and Further Boosted at Lower pH. J. Am. Chem. Soc. 2022, 144, 14758–14768, doi:10.1021/JACS.2C05355.
Scoditti, S.; Chiodo, F.; Mazzone, G.; Richeter, S.; Sicilia, E. 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? Molecules 2022, 27, 4046, doi:10.3390/molecules27134046.
Scoditti, S.; Mazzone, G.; Sanna, N.; Sicilia, E. Computational Exploration of the Synergistic Anticancer Effect of a Multi-Action Ru(II)–Pt(IV) Conjugate. Inorg. Chem. 2022, 2022, 12903–12912, doi:10.1021/ACS.INORGCHEM.2C02223.
Ritacca, A.G.; Rovaletti, A.; Moro, G.; Cosentino, U.; Ryde, U.; Sicilia, E.; Greco, C. Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations. ACS Catal. 2022, 12, 7336–7343, doi:10.1021/acscatal.2c01408.
Mazzone, G.; Scoditti, S.; Caligiuri, R.; Ricciardi, L.; Sicilia, E.; Lupo, M.G.; Rimoldi, I.; Godbert, N.; La Deda, M.; Ionescu, A.; et al. Cytotoxicity of Alizarine versus Tetrabromocathecol Cyclometalated Pt(II) Theranostic Agents: A Combined Experimental and Computational Investigation. Inorg. Chem. 2022, 61, 7188–7200, doi:10.1021/acs.inorgchem.2c00842.
Hattab, A.; Dhaouadi, Z.; Lahmar, S.; Malloum, A.; Jules Fifen, J.; Russo, N.; Toscano, M. Beryllium ion coordination in Ammonia, methanol and water solvents. J. Mol. Liq. 2022, 360, 119414, doi:10.1016/J.MOLLIQ.2022.119414.
Spiegel, M.; Marino, T.; Prejanò, M.; Russo, N. On the Scavenging Ability of Scutellarein against the OOH Radical in Water and Lipid-like Environments: A Theoretical Study. Antioxidants 2022, Vol. 11, Page 224 2022, 11, 224, doi:10.3390/ANTIOX11020224.
Ritacca, A.G.; Malacaria, L.; Sicilia, E.; Furia, E.; Mazzone, G. Experimental and theoretical study of the complexation of Fe3+ and Cu2+ by l‑ascorbic acid in aqueous solution. J. Mol. Liq. 2022, 355, 118973, doi:10.1016/j.molliq.2022.118973.
Ponte, F.; Mazzone, G.; Russo, N.; Sicilia, E. Activation by Glutathione in Hypoxic Environment of an Azo-based Rhodamine Activatable Photosensitizer. A Computational Elucidation. Chem. - A Eur. J. 2022, 28, e202104083, doi:10.1002/chem.202104083.
Scoditti, S.; Dabbish, E.; Pieslinger, G.E.; Rezabal, E.; Lopez, X.; Sicilia, E.; Salassa, L. Flavin-mediated photoactivation of Pt(IV) anticancer complexes: computational insights on the catalytic mechanism. Phys. Chem. Chem. Phys. 2022, 24, 5323–5329, doi:10.1039/d1cp05507k.
Fahmy, S.A.; Ponte, F.; Grande, G.; Fawzy, I.M.; Mandour, A.A.; Sicilia, E.; Mohamed, H.; Azzazy, E.-S. Synthesis, Characterization and Host-Guest Complexation of Asplatin: Improved In Vitro Cytotoxicity and Biocompatibility as Compared to Cisplatin. Pharmaceuticals 2022, 15, 259, doi:10.3390/PH15020259.
Scoditti, S.; Bruno, S.; Sicilia, E.; Mazzone, G. Computational Studies of the Photogeneration from Dihydrosanguinarine and the Probable Cytotoxicity Mechanism of Sanguinarine. Appl. Sci. 2022, 12, 1095, doi:10.3390/app12031095.
Marino, T.; Alberto, M.E.; Prejanò, M.; Russo, N.; Toscano, M. Chapter 2: Computational Enzymology: A Challenge for Multiscale Approaches. In RSC Theoretical and Computational Chemistry Series; Royal Society of Chemistry, 2022; Vol. 2022-Janua, pp. 55–78.
Malacaria, L.; La Torre, C.; Furia, E.; Fazio, A.; Caroleo, M.C.; Cione, E.; Gallelli, L.; Marino, T.; Plastina, P. Aluminum(III), iron(III) and copper(II) complexes of luteolin: Stability, antioxidant, and anti-inflammatory properties. J. Mol. Liq. 2022, 345, 117895, doi:10.1016/j.molliq.2021.117895.
2021
Reina, M.; Guzmán-López, E.G.; Romeo, I.; Marino, T.; Russo, N.; Galano, A. Computationally designed: p-coumaric acid analogs: Searching for neuroprotective antioxidants. New J. Chem. 2021, 45, 14369–14380, doi:10.1039/d1nj01235e.
Parise, A.; De Simone, B.C.; Marino, T.; Toscano, M.; Russo, N. Quantum Mechanical Predictions of the Antioxidant Capability of Moracin C Isomers. Front. Chem. 2021, 9, 232, doi:10.3389/fchem.2021.666647.
Parise, A.; Romeo, I.; Russo, N.; Marino, T. The se–s bond formation in the covalent inhibition mechanism of sars-cov-2 main protease by ebselen-like inhibitors: A computational study. Int. J. Mol. Sci. 2021, 22, 9792, doi:10.3390/ijms22189792.
De Simone, B.C.; Alberto, M.E.; Marino, T.; Russo, N.; Toscano, M. The contribution of density functional theory to the atomistic knowledge of electrochromic processes. Molecules 2021, 26, 5793, doi:10.3390/molecules26195793.
Castañeda-Arriaga, R.; Perez-Gonzalez, A.; Marino, T.; Russo, N.; Galano, A. Antioxidants into nopal (Opuntia ficus-indica), important inhibitors of free radicals’ formation. Antioxidants 2021, 10, 2006, doi:10.3390/antiox10122006.
Fahmy, S.A.; Ponte, F; Fawzy, I.M.; Sicilia, E.; Azzazy, H. M. Betaine host–guest complexation with a calixarene receptor: enhanced in vitro anticancer effect. RSC Adv. 2021, 11, 24673-24680. doi: 0.1039/D1RA04614D.
Scoditti, S.; Mazzone, G.; Sicilia, E. Computational Analysis of Photophysical Properties and Reactivity of a New Phototherapeutic Cyclometalated Au(III)-Hydride Complex. Chem. Eur. J. 2021, 27, 15528–15535, doi:10.1002/chem.202102701.
Scoditti, S.; Dabbish, E.; Russo, N.; Mazzone, G.; Sicilia, E. Anticancer Activity, DNA Binding, and Photodynamic Properties of a N^C^N-Coordinated Pt(II) Complex. Inorg. Chem. 2021, 60, 10350–10360, doi:10.1021/acs.inorgchem.1c00822.
Ritacca, A.G.; Ritacco, I.; Dabbish, E.; Russo, N.; Mazzone, G.; Sicilia, E. A Boron-Containing Compound Acting on Multiple Targets against Alzheimer’s Disease. Insights from Ab Initio and Molecular Dynamics Simulations. J. Chem. Inf. Model. 2021, 61, 3397–3410, doi:10.1021/acs.jcim.1c00262.
De Simone, B.C.; Alberto, M.E.; Russo, N.; Toscano, M. Photophysical properties of heavy atom containing tetrasulfonyl phthalocyanines as possible photosensitizers in photodynamic therapy. J. Comput. Chem. 2021, 42, 1803–1808, doi:10.1002/jcc.26714.
Maiuolo, L.; Olivito, F.; Ponte, F.; Algieri, V.; Tallarida, M.A.; Tursi, A.; Chidichimo, G.; Sicilia, E.; De Nino, A. A novel catalytic two-step process for the preparation of rigid polyurethane foams: synthesis, mechanism and computational studies. React. Chem. Eng. 2021, doi:10.1039/d1re00102g.
Scoditti, S.; Dabbish, E.; Sicilia, E. Is the cytotoxic activity of phenanthriplatin dependent on the specific size of the phenanthridine ligand π system? J. Inorg. Biochem. 2021, 219, 111447, doi:10.1016/j.jinorgbio.2021.111447.
Alberto, M.E.; De Simone, B.C.; Marino, T.; Russo, N.; Toscano, M. Photophysical properties of methyl ketone based multi-responsive electrochromic materials: A theoretical investigation. J. Mol. Liq. 2021, 338, 116576, doi:10.1016/j.molliq.2021.116576.
Mazzone, G.; Sicilia, E.; Szerb, E.I.; La Deda, M.; Ricciardi, L.; Furia, E.; Mendiguchia, B.S.; Scarpelli, F.; Crispini, A.; Aiello, I. Heteroleptic Cu( ii ) saccharin complexes: intriguing coordination modes and properties. Inorg. Chem. Front. 2021, 8, 3342–3353, doi:10.1039/d1qi00426c.
Dong, Y.; Taddei, M.; Doria, S.; Bussotti, L.; Zhao, J.; Mazzone, G.; Di Donato, M. Torsion-Induced Nonradiative Relaxation of the Singlet Excited State of meso-Thienyl Bodipy and Charge Separation, Charge Recombination-Induced Intersystem Crossing in Its Compact Electron Donor/Acceptor Dyads. J. Phys. Chem. B 2021, 125, 4779–4793, doi:10.1021/acs.jpcb.1c00053.
Malacaria, L.; Corrente, G.A.; Beneduci, A.; Furia, E.; Marino, T.; Mazzone, G. A Review on Coordination Properties of Al(III) and Fe(III) toward Natural Antioxidant Molecules: Experimental and Theoretical Insights. Molecules 2021, 26, 2603, doi:10.3390/molecules26092603.
Corrente, G.A.; Malacaria, L.; Beneduci, A.; Furia, E.; Marino, T.; Mazzone, G. Experimental and theoretical study on the coordination properties of quercetin towards aluminum(III), iron(III) and copper(II) in aqueous solution. J. Mol. Liq. 2021, 325, 115171, doi:10.1016/j.molliq.2020.115171.
Scoditti, S.; Vigna, V.; Dabbish, E.; Sicilia, E. Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti-cancer complexes: A DFT computational study. J. Comput. Chem. 2021, 42, 608–619, doi:10.1002/jcc.26483.
Cingolani, A.; Gualandi, I.; Scavetta, E.; Cesari, C.; Zacchini, S.; Tonelli, D.; Zanotti, V.; Franchi, P.; Lucarini, M.; Sicilia, E.; et al. Cyclopentadienone-NHC iron(0) complexes as low valent electrocatalysts for water oxidation. Catal. Sci. Technol. 2021, 11, 1407–1418, doi:10.1039/d0cy02329a.
Abd El-Rahman, M.K.; Mazzone, G.; Mahmoud, A.M.; Sicilia, E.; Shoeib, T. Novel choline selective electrochemical membrane sensor with application in milk powders and infant formulas. Talanta 2021, 221, 121409, doi:10.1016/j.talanta.2020.121409.
Tirri, B.; Mazzone, G.; Ottochian, A.; Gomar, J.; Raucci, U.; Adamo, C.; Ciofini, I. A combined Monte Carlo/ DFT approach to simulate UV ‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study. J. Comput. Chem. 2021, 42, 1054–1063, doi:10.1002/jcc.26505.
Mazzone, G.; De Simone, B.C.; Marino, T.; Russo, N. Theoretical investigation on bisarylselanylbenzo-2,1,3-selenadiazoles as potential photosensitizers in photodynamic therapy. J. Chem. Phys. 2021, 154, 084113, doi:10.1063/5.0038326.
Simari, C.; Prejanò, M.; Lufrano, E.; Sicilia, E.; Nicotera, I. Exploring the structure-performance relationship of sulfonated polysulfone proton exchange membrane by a combined computational and experimental approach. Polymers (Basel). 2021, 13, 959, doi:10.3390/polym13060959.
Parise, A.; Russo, N.; Marino, T. The platination mechanism of RNase A by arsenoplatin: Insight from the theoretical study. Inorg. Chem. Front. 2021, 8, 1795–1803, doi:10.1039/d0qi01165g.
Marino, T.; Prejanò, M. Dehydrogenation of formic acid to CO2 and H2 by manganese(I)–complex: Theoretical insights for green and sustainable route. Catalysts 2021, 11, 1–10, doi:10.3390/catal11010141.