Giuseppe Felice Mangiatordi Personal Page


Address: CNR – Institute of Crystallography, Via Amendola 122/o – 70126 Bari

Present Position:


Curriculum Vitae :
Dr. Giuseppe Felice Mangiatordi obtained his M.Sc. degree in Chemistry and Pharmaceutical Technology cum laude at the university of Bari in 2008. Subsequently (period: June – December 2009) he was awarded a fellowship to work in an AIRC Start-Up unit, located in the University of Modena and Reggio Emilia headed by Dr. Alberto Del Rio. In December 2012 he obtained a PhD in Theoretical and Computational Chemistry at the École Nationale Supérieure de Chimie de Paris (ENSCP) under the supervision of Prof. Carlo Adamo. In January 2012 he was invited by the software company Gaussian (Guassian, 340 Quinnipiac St Bldg 40 Wallingfors, CT 06492 USA, as a trainer at the Gaussian Workshop “Introduction to Gaussian: Theory and Practice” held at the Central Leather Research Institute of Chennai, India. He also gained university teaching experience as an assistant in the course for undergraduate students “Thermostatistics and Molecular Modeling” held at ENSCP, and had the opportunity to gain a strong experience regarding the most recent approaches of molecular dynamics simulations, within an internship at the Ecole Normale Supérieure in the lab of Dr. Damien Laage (Chemistry Department). From 2013 to 2018 he was post-doc researcher at the University of Bari ( Dipartimento di Farmacia – Scienze del Farmaco ) and team member of the project “Labex MiChem 2014″, principal investigator Michèle Salmain (directeur de recherche CNRS). In June 2014, Dr Mangiatordi was awarded a grant funded by Ville de Paris to work at ENSCP (period: February – July 2015).

Research Activity: He has major expertise in molecular modeling, drug design, predictive toxicology, density functional theory, docking, and molecular dynamics. His research activity resulted into 52 publications in international peer-reviewed journals and 11 lectures at international meetings.

Selected publications:

  1. Prediction of Acute Oral Systemic Toxicity Using a Multifingerprint Similarity Approach, Toxicological sciences : an official journal of the Society of Toxicology, vol. 167, no. 2, pp. 484–495, 2019.
  2. A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL), Journal of Chemical Information and Modeling, vol. 59, no. 1, pp. 586–596, 2019.
  3. Multitarget drug design for neurodegenerative diseases, Methods in Pharmacology and Toxicology, pp. 93–105, 2019.
  4. Single-molecule detection with a millimetre-sized transistor, Nature Communications, vol. 9, no. 1, pp. , 2018.
  5. Design, Synthesis, and Biological Evaluation of Tetrahydro-β-carboline Derivatives as Selective Sub-Nanomolar Gelatinase Inhibitors, ChemMedChem, vol. 13, no. 13, pp. 1343–1352, 2018.
  6. Automated identification of structurally heterogeneous and patentable antiproliferative hits as potential tubulin inhibitors, Chemical Biology and Drug Design, vol. 92, no. 1, pp. 1161–1170, 2018.
  7. Persulfate Reaction in a Hair-Bleaching Formula: Unveiling the Unconventional Reactivity of 1,13-Diamino-4,7,10-Trioxatridecane, ChemistryOpen, vol. 7, no. 5, pp. 319–322, 2018.
  8. Mapping ligand binding pockets in chloride ClC-1 channels through an integrated in silico and experimental approach using anthracene-9-carboxylic acid and niflumic acid, British Journal of Pharmacology, vol. 175, no. 10, pp. 1770–1780, 2018.
  9. Molecular docking for predictive toxicology, Methods in Molecular Biology, vol. 1800, pp. 181–197, 2018.
  10. Predictive Structure-Based Toxicology Approaches to Assess the Androgenic Potential of Chemicals, Journal of Chemical Information and Modeling, vol. 57, no. 11, pp. 2874–2884, 2017.
  11. Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective, Expert Opinion on Drug Discovery, vol. 12, no. 11, pp. 1087–1104, 2017.
  12. From flamingo dance to (desirable) drug discovery: a nature-inspired approach, Drug Discovery Today, vol. 22, no. 10, pp. 1489–1502, 2017.
  13. A novel KCNA1 mutation in a patient with paroxysmal ataxia, myokymia, painful contractures and metabolic dysfunctions, Molecular and Cellular Neuroscience, vol. 83, pp. 6–12, 2017.
  14. Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights, European Journal of Inorganic Chemistry, vol. 2017, no. 30, pp. 3622–3634, 2017.
  15. Comparative molecular dynamics study of neuromyelitis optica-immunoglobulin G binding to aquaporin-4 extracellular domains, Biochimica et Biophysica Acta – Biomembranes, vol. 1859, no. 8, pp. 1326–1334, 2017.
  16. Nontest Methods for REACH Legislation, Comprehensive Medicinal Chemistry III, vol. 1-8, pp. 472–490, 2017.
  17. A rational approach to elucidate human monoamine oxidase molecular selectivity, European Journal of Pharmaceutical Sciences, vol. 101, pp. 90–99, 2017.
  18. Pharmacovigilance database search discloses ClC-K channels as a novel target of the AT<inf>1</inf> receptor blockers valsartan and olmesartan, British Journal of Pharmacology, vol. 174, no. 13, pp. 1972–1983, 2017.
  19. Effects of substituents on transport properties of molecular materials for organic solar cells: A theoretical investigation, Chemistry of Materials, vol. 29, no. 2, pp. 273–281, 2017.
  20. Novel chemotypes targeting tubulin at the colchicine binding site and unbiasing P-glycoprotein, European Journal of Medicinal Chemistry, vol. 139, pp. 792–803, 2017.
  21. Design, synthesis, biological evaluation, NMR and DFT studies of structurally simplified trimethoxy benzamides as selective P-glycoprotein inhibitors: the role of molecular flatness, Chemical Biology and Drug Design, vol. 88, no. 6, pp. 820–831, 2016.
  22. Multidisciplinary study of a new ClC-1 mutation causing myotonia congenita: A paradigm to understand and treat ion channelopathies, FASEB Journal, vol. 30, no. 10, pp. 3285–3295, 2016.
  23. Mind the Gap! A Journey towards Computational Toxicology, Molecular Informatics, pp. 294–308, 2016.
  24. Exploring Basic Tail Modifications of Coumarin-Based Dual Acetylcholinesterase-Monoamine Oxidase B Inhibitors: Identification of Water-Soluble, Brain-Permeant Neuroprotective Multitarget Agents, Journal of Medicinal Chemistry, vol. 59, no. 14, pp. 6791–6806, 2016.
  25. Human aquaporin-4 and molecular modeling: Historical perspective and view to the future, International Journal of Molecular Sciences, vol. 17, no. 7, pp. , 2016.
  26. CERAPP: Collaborative estrogen receptor activity prediction project, Environmental Health Perspectives, vol. 124, no. 7, pp. 1023–1033, 2016.
  27. Organic bioelectronics probing conformational changes in surface confined proteins, Scientific Reports, vol. 6, pp. , 2016.
  28. Understanding complexity of physiology by combined molecular simulations and experiments: Anion channels as a proof of concept, Journal of Physiology, vol. 594, no. 11, pp. 2777–2778, 2016.
  29. Kidney CLC-Kchloride channels inhibitors: Structure-based studies and efficacy in hypertension and associated CLC-Kpolymorphisms, Journal of Hypertension, vol. 34, no. 5, pp. 981–992, 2016.
  30. Searching for multi-targeting neurotherapeutics against Alzheimer’s: Discovery of potent AChE-MAO B inhibitors through the decoration of the 2H-Chromen-2-one structural motif, Molecules, vol. 21, no. 3, pp. , 2016.
  31. A round trip from medicinal chemistry to predictive toxicology, Methods in Molecular Biology, vol. 1425, pp. 461–473, 2016.
  32. Piano-stool d<sup>6</sup>-rhodium(III) complexes of chelating pyridine-based ligands and their papain bioconjugates for the catalysis of transfer hydrogenation of aryl ketones in aqueous medium, Journal of Molecular Catalysis B: Enzymatic, vol. 122, pp. 314–322, 2015.
  33. Studies on the antiplatelet and antithrombotic profile of anti-inflammatory coumarin derivatives, Journal of Enzyme Inhibition and Medicinal Chemistry, vol. 30, no. 6, pp. 925–933, 2015.
  34. Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands, Journal of Chemical Information and Modeling, vol. 55, no. 10, pp. 2094–2110, 2015.
  35. Theoretical investigation of hole transporter materials for energy devices, Journal of Physical Chemistry C, vol. 119, no. 42, pp. 23890–23898, 2015.
  36. Effects of Different Self-Assembled Monolayers on Thin-Film Morphology: A Combined DFT/MD Simulation Protocol, Langmuir, vol. 31, no. 39, pp. 10693–10701, 2015.
  37. ClC-1 mutations in myotonia congenita patients: Insights into molecular gating mechanisms and genotype-phenotype correlation, Journal of Physiology, vol. 593, no. 18, pp. 4181–4199, 2015.
  38. Morphological and charge transport properties of amorphous and crystalline P3HT and PBTTT: Insights from theory, Physical Chemistry Chemical Physics, vol. 17, no. 28, pp. 18742–18750, 2015.
  39. Challenging AQP4 druggability for NMO-IgG antibody binding using molecular dynamics and molecular interaction fields, Biochimica et Biophysica Acta – Biomembranes, vol. 1848, no. 7, pp. 1462–1471, 2015.
  40. Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF), Environmental Research, vol. 137, pp. 398–409, 2015.
  41. Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data, Future Medicinal Chemistry, vol. 7, no. 14, pp. 1921–1936, 2015.
  42. Identification of a point mutation impairing the binding between aquaporin-4 and neuromyelitis optica Autoantibodies, Journal of Biological Chemistry, vol. 289, no. 44, pp. 30578–30589, 2014.
  43. A generalizable definition of chemical similarity for read-across, Journal of Cheminformatics, vol. 6, no. 1, pp. , 2014.
  44. Trimethoxybenzanilide-based P-glycoprotein modulators: An interesting case of lipophilicity tuning by intramolecular hydrogen bonding, Journal of Medicinal Chemistry, vol. 57, no. 15, pp. 6403–6418, 2014.
  45. Effects of annealing and residual solvents on amorphous P3HT and PBTTT films, Journal of Physical Chemistry C, vol. 118, no. 16, pp. 8641–8655, 2014.
  46. REACH and in silico methods: An attractive opportunity for medicinal chemists, Drug Discovery Today, vol. 19, no. 11, pp. 1757–1768, 2014.
  47. A new gating site in human aquaporin-4: Insights from molecular dynamics simulations, Biochimica et Biophysica Acta – Biomembranes, vol. 1838, no. 12, pp. 3052–3060, 2014.
  48. Backbone effects on the charge transport in poly-imidazole membranes: A theoretical study, Journal of Materials Chemistry A, vol. 1, no. 26, pp. 7751–7759, 2013.
  49. DFT and proton transfer reactions: A benchmark study on structure and kinetics, Journal of Chemical Theory and Computation, vol. 8, no. 9, pp. 3082–3088, 2012.
  50. Charge transport in poly-imidazole membranes: A fresh appraisal of the Grotthuss mechanism, Physical Chemistry Chemical Physics, vol. 14, no. 31, pp. 10910–10918, 2012.
  51. Modeling proton transfer in imidazole-like dimers: A density functional theory study, Journal of Physical Chemistry A, vol. 115, no. 12, pp. 2627–2634, 2011.
  52. CoCoCo: A free suite of multiconformational chemical databases for high-throughput virtual screening purposes, Molecular BioSystems, vol. 6, no. 11, pp. 2122–2128, 2010.