Prof. Iogann Tolbatov
University of Sassari, Sassari, Sardegna, Italy
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Academic Career Length
18Years (2009-Present)
(Calculated once Scilit publication data is synced: current year − year of first publication + 1)
Representative Publications
View All Publications6 March 2018 in Inorganic Chemistry
Journal Article
Iogann Tolbatov
Cecilia ColettiAMAlessandro Marrone
Alessandro Marrone
NRNazzareno Re
Nazzareno ReJournal Article
Iogann TolbatovAMAlessandro Marrone
Alessandro MarroneCecilia ColettiNRNazzareno Re
Nazzareno ReOwing to the growing hardware capabilities and the enhancing efficacy of computational methodologies, computational chemistry approaches have constantly become more important in the development of novel anticancer metallodrugs. Besides traditional Pt-based drugs, inorganic and organometallic complexes of other transition metals are showing increasing potential in the treatment of cancer. Among them, Au(I)- and Au(III)-based compounds are promising candidates due to the strong affinity of Au(I) cations to cysteine and selenocysteine side chains of the protein residues and to Au(III) complexes being more labile and prone to the reduction to either Au(I) or Au(0) in the physiological milieu. A correct prediction of metal complexes’ properties and of their bonding interactions with potential ligands requires QM computations, usually at the ab initio or DFT level. However, MM, MD, and docking approaches can also give useful information on their binding site on large biomolecular targets, such as proteins or DNA, provided a careful parametrization of the metal force field is employed. In this review, we provide an overview of the recent computational studies of Au(I) and Au(III) antitumor compounds and of their interactions with biomolecular targets, such as sulfur- and selenium-containing enzymes, like glutathione reductases, glutathione peroxidase, glutathione-S-transferase, cysteine protease, thioredoxin reductase and poly (ADP-ribose) polymerase 1.
Journal Article
Iogann TolbatovCecilia ColettiAMAlessandro Marrone
Alessandro MarroneNRNazzareno Re
Nazzareno ReNeutral N–heterocyclic carbene gold(I) compounds such as IMeAuCl are widely used both in homogeneous catalysis and, more recently, in medicinal chemistry as promising antitumor agents. In order to shed light on their reactivity with protein side chains, we have carried out density functional theory (DFT) calculations on the thermodynamics and kinetics of their reactions with water and various nucleophiles as a model of plausible protein binding sites such as arginine, aspartic acid, asparagine, cysteine, glutamic acid, glutamine, histidine, lysine, methionine, selenocysteine, and the N-terminal group. In agreement with recent experimental data, our results suggest that IMeAuCl easily interacts with all considered biological targets before being hydrated—unless sterically prevented—and allows the establishment of an order of thermodynamic stability and of kinetic reactivity for its binding to protein residues.
3 June 2021 in Dalton Transactions
Journal Article
EBelisabetta barresi
elisabetta barresiIogann Tolbatov
Tiziano MarzoEZElisa Zappelli
Elisa Zappelli
AMAlessandro Marrone
Alessandro MarroneDMDiego La Mendola
Diego La Mendola
+5
Two isomeric Ru 2 ( ii , iii ) mixed valence compounds show profoundly different anticancer properties due to their activation profiles and their ligands’ chemical features.
18 September 2020 in Frontiers in Chemistry
Journal Article
Iogann TolbatovDCDamiano Cirri
Damiano Cirri
LMLorella Marchetti
Lorella Marchetti
AMAlessandro Marrone
Alessandro Marrone
Cecilia Coletti
Alessandro Pratesi +5
Au(PEt3)I (AF-I hereafter), the iodide analog of the FDA-approved drug auranofin (AF hereafter), is a promising anticancer agent that produces its pharmacological effects through interaction with non-genomic targets such as the thioredoxin reductase system. AF-I is endowed with a very favorable biochemical profile showing potent in vitro cytotoxic activity against several cancer types including ovarian and colorectal cancer. Remarkably, in a recent publication, some of us reported that AF-I induces an almost complete and rapid remission in an orthotopic in vivo mouse model of ovarian cancer. The cytotoxic potency does not bring about highly severe side effects, making AF-I very well-tolerated even for higher doses, even more so than the pharmacologically active ones. All these promising features led us to expand our studies on the mechanistic aspects underlying the antitumor activity of AF-I. We report here on an integrated experimental and theoretical study on the reactivity of AF-I, in comparison with auranofin, toward relevant aminoacidic residues or their molecular models. Results point out that the replacement of the thiosugar moiety with iodide significantly affects the overall reactivity toward the amino acid residues histidine, cysteine, methionine, and selenocysteine. Altogether, the obtained results contribute to shed light into the enhanced antitumoral activity of AF-I compared with AF.
12 February 2020 in Inorganic Chemistry
Journal Article
Iogann TolbatovCecilia ColettiAMAlessandro Marrone
Alessandro MarroneNRNazzareno Re
Nazzareno ReAbout Me
Prof. Iogann Tolbatov is an Associate Professor of General and Inorganic Chemistry at the University of Sassari, specializing in Computational Bioinorganic, Inorganic Medicinal Chemistry and Condensed Matter Physics. He earned his Ph.D. from the University of Notre Dame (USA) and built an international career at leading institutions across Germany, Spain, France, and Italy. His "digital laboratory" bridges fundamental inorganic reactivity and large-scale biological systems using advanced multiscale computational modeling (QM/MM, MD) with a workflow that integrates cutting-edge Machine Learning Interatomic Potentials (MLIPs).
His research provides the mechanistic foundations for next-generation metal-based therapies (anticancer, antimicrobial, antiviral), focusing on protein metalation, transition-metal complex kinetics, and regulated cell death pathways. He holds multiple National Scientific Qualifications (ASN) in Italy (Inorganic Systems; Chemical Technologies; Theoretical Physics of Matter) and France.
An influential leader (H-index 24; 87+ publications: 44 first, 29 corresponding), his impact is evidenced by a 2026 Front Cover, invited talks at global symposia (ISBOMC, PPM) and the Universities of Pisa and Padova. He won the 2025 Biomolecules Young Investigator Award. His service includes the UKRI EPSRC Peer Review College, ESF Expert, REPRISE/VQR evaluator, Biomolecules Editorial Board, PPM2 (2027) Scientific Committee, and >221 peer reviews.
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