Rino Ragno – Curriculum Vitae

Oct 8, 2026 · @RR

Profile

Rino Ragno is Full Professor of Medicinal Chemistry (SSD CHIM/08) at the Department of Drug Chemistry and Technologies, Faculty of Pharmacy and Medicine, Sapienza University of Rome. He teaches medicinal chemistry in bachelor's, master's, single-cycle master's and PhD programmes.

He graduated cum laude in Pharmaceutical Chemistry and Technology at Sapienza in 1989. From 1996 to 1998 he was a post-doctoral fellow at the Center for Molecular Design, Washington University in St. Louis (MO, USA), directed by Prof. Garland R. Marshall. In 1999 he founded the Rome Center for Molecular Design (RCMD), a laboratory applying computational methods to medicinal chemistry.

His research spans computer-aided drug design, QSAR and 3-D QSAR methods, artificial intelligence for molecular property prediction, and the chemistry and bioactivity of essential oils. In 2016 he launched the free web platform www.3d-qsar.com, now used by more than 1,200 registered users from over 100 countries.

He has co-authored more than 190 scientific papers, 181 of them indexed in Scopus (h-index 45, over 6,400 citations, October 2026), and has presented more than 170 posters and oral communications at international meetings. In 2005 he received the award of the Division of Medicinal Chemistry of the Italian Chemical Society.

Academic career and appointments

Full Professor at Sapienza since March 2022, after 12 years as Associate Professor and 10 as Assistant Professor.

Institutional roles: member of the PhD Board in Pharmaceutical Sciences; member of the Web Committee of the Faculty of Pharmacy and Medicine; Vice-President of the Sapienza Editorial Web Committee; Sapienza contact person for MOOC activities.

Education

Languages: Italian (native), English (C1).

Research interests

The group combines computational and experimental medicinal chemistry, with a growing focus on AI-driven design and on essential oils as sources of bioactive mixtures.

• Computational medicinal chemistry: molecular docking, molecular dynamics, structure-based and ligand-based design, virtual screening of new bioactive compounds.

• QSAR and 3-D QSAR method development: the Py-CoMFA and related web applications of the 3d-qsar.com portal, COMBINE analysis, docking-driven alignment.

• Artificial intelligence in drug discovery: machine learning classification and regression models, explainable graph neural networks for molecular property prediction (Machine Learning, 2024).

• Essential oils and natural products: extraction, chemical analysis and biological activity; quantitative composition–activity relationship (QCAR) models built with machine learning, including antimicrobial (Acinetobacter baumannii, cystic fibrosis isolates), antiviral, antimalarial and antioxidant studies; vapour-phase versus condensed-phase activity (ACS Food Sci. Technol., 2026).

• Antiviral and anti-infective agents: non-nucleoside HIV-1 reverse transcriptase inhibitors of the DABO family, pyrrole-based antituberculosis agents, bacterial cystathionine γ-lyase inhibitors.

• Epigenetic and anticancer targets: histone deacetylases and sirtuins, first-in-class carbonic anhydrase/HDAC dual inhibitors (J. Med. Chem., 2025), Bcl-2 family inhibitors, DNA minor-groove binders in leiomyosarcoma.

• Scientific web development: www.3d-qsar.com, db.3d-qsar.com and www.ai4essoil.com.

Bibliometric indicators

Scopus (author ID 6603057085, 8 October 2026): 181 indexed documents, h-index 45, about 6,400 citations. He is first author of 19 and last author of 45 of these papers.

Scopus export of 8 October 2026 (author ID 6603057085) · 181 documents, 1991–2026

The most frequent journals are Journal of Medicinal Chemistry (26 papers), Molecules (23), European Journal of Medicinal Chemistry (13) and Journal of Chemical Information and Modeling (13).

Recent publications (2024–2026)

Sixteen research articles and reviews indexed in Scopus since 2024, listed newest first.

1. Ragno R., Zwergel C., Valente S., Astolfi R., Lambona C., Proia E., Giuliani L., Franzblau S.G., Fioravanti R., Mai A. Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents. J. Comput.-Aided Mol. Des. 2026, 40, 92. doi:10.1007/s10822-026-00794-6

1. Fraschetti C., Astolfi R., Sapienza F., Božović M., Oliva A., Mastroianni C.M., Filippi A., Ragno R. Vapor versus condensed phase essential oils: a chemical and biological characterization unveils a phase-dependent behavior. ACS Food Sci. Technol. 2026, 6, 1644–1664. doi:10.1021/acsfoodscitech.5c01316

2. Degtyarenko E., Hailu G.S., Fabbrizi E., …, Ragno R., …, Mai A., Rotili D. Exploring the role of conformational restriction in 5-alkyl-6-benzyl-2-{[(methylthio)methyl]thio}pyrimidin-4(3H)-ones: effects in HIV-1 infected cells and reverse transcriptase enzymes. Eur. J. Med. Chem. 2026, 320, 119304. doi:10.1016/j.ejmech.2026.119304

3. Matić S.L., Tomašević N., Božović M., Astolfi R., Giuliani L., Ragno R., Mladenović M. Hesperetin's antigenotoxicity: the impact on EMS-made lesions within Drosophila melanogaster somatic cells' DNA, disclosed through molecular modeling. Phytomedicine 2026, 150, 157728. doi:10.1016/j.phymed.2025.157728

4. Božović M., Tadić V., Oliva A., Mladenović M., Astolfi R., Ragno R. Phenolic compounds, antioxidant and antimicrobial activities of Punica granatum L. fruit extracts. Molecules 2026, 31, 334. doi:10.3390/molecules31020334

5. Božović M., Tadić V., Mladenović M., Ragno R. Essential oil of Prangos ferulacea (L.) Lindl.: chemistry and bioactivities. Plants 2026, 15, 317. doi:10.3390/plants15020317

6. Bozdag M., Mroweh N., Raucci A., …, Ragno R., Astolfi R., …, Mai A., Supuran C.T. Discovery of first-in-class carbonic anhydrase/histone deacetylase dual inhibitors with antiproliferative activity in cancer cells. J. Med. Chem. 2025, 68, 22874–22895. doi:10.1021/acs.jmedchem.5c01788

7. Tahara T., Bordone R., Campese A.F., Cantale Aeo N.M., Astolfi R., Coni S., Ragno R., Canettieri G., Agostinelli E. Opposite effects of spermidine and GC7 in cell culture are dictated by distinct molecular targets. Biochem. J. 2025, 482, 1973–1992. doi:10.1042/BCJ20253298

8. Malavasi E., Picco R., Mallavarapu S., …, Ragno R., Angelini A., Brancolini C. Identification of a novel minor-groove DNA binder that represses mitochondrial gene expression and induces apoptosis in highly aggressive leiomyosarcoma cells. Cell Death Discov. 2025, 11, 524. doi:10.1038/s41420-025-02803-3

9. Cherkasova A., Astolfi R., Nawrozkij M., Gladkikh B., Proia E., Giuliani L., Rotili D., Ragno R., Ivanov R. 1,2,4-Oxadiazoles in medicinal chemistry: trends of the last years. Eur. J. Med. Chem. 2025, 297, 117935. doi:10.1016/j.ejmech.2025.117935

10. Božović M., Ragno R., Petrović D., Caković D., Garzoli S. Phenylpropanoid-rich essential oils of Peucedanum longifolium Waldst. & Kit. from Montenegro and their antioxidant properties. Nat. Prod. Commun. 2025, 20(4). doi:10.1177/1934578X251332394

11. Božović M., Petrović D., Caković D., Mladenović M., Ragno R. Phenolic content and antioxidant potential of wine extracts. Nat. Prod. Commun. 2025, 20(3). doi:10.1177/1934578X251327227

12. Fabbrizi E., Chernyshov V.V., Fiorentino F., Sbardella G., Ragno R., Nawrozkij M., Ivanov R., Rotili D., Mai A. An amazing 30-year journey around the DABO family: a medicinal chemistry lesson on a versatile class of non-nucleoside HIV-1 reverse transcriptase inhibitors. J. Med. Chem. 2025, 68, 5993–6026. doi:10.1021/acs.jmedchem.4c02848

13. Astolfi R., Oliva A., Raffo A., Sapienza F., Ragno A., Proia E., Mastroianni C.M., Luceri C., Božović M., Mladenović M., Papa R., Bottoni P., Mazzinelli E., Nocca G., Ragno R. Essential oils as antimicrobials against Acinetobacter baumannii: experimental and literature data to definite predictive quantitative composition–activity relationship models using machine learning algorithms. J. Chem. Inf. Model. 2025, 65, 1378–1391. doi:10.1021/acs.jcim.4c02389

14. Golovina A., Proia E., Fiorentino F., …, Rotili D., Ragno R., Ivanov R. (Heteroarylmethyl)benzoic acids as a new class of bacterial cystathionine γ-lyase inhibitors: synthesis, biological evaluation, and molecular modeling. ACS Infect. Dis. 2024, 10, 2127–2150. doi:10.1021/acsinfecdis.4c00136

15. Proietti M., Ragno A., Rosa B.L., Ragno R., Capobianco R. Explainable AI in drug discovery: self-interpretable graph neural network for molecular property prediction using concept whitening. Machine Learning 2024, 113, 2013–2044. doi:10.1007/s10994-023-06369-y

Most cited publications

The ten most cited papers in Scopus (export of 8 October 2026), most cited first.

Other activities

Scientific web platforms

• www.3d-qsar.com (2016): free portal for non-profit users to build QSAR, 3-D QSAR, molecular docking and COMBINE models from any device; more than 1,200 registered users in over 100 countries. Described in J. Comput.-Aided Mol. Des. 2019, 33, 855–864, and used in teaching (J. Chem. Educ. 2020).

• db.3d-qsar.com: companion database of molecular datasets.

• www.ai4essoil.com: AI tools for the analysis of essential oil composition and bioactivity.

Teaching, e-learning and international mobility

• Medicinal chemistry courses at bachelor's, master's, single-cycle master's and PhD level.

• Coordinator of the Sapienza MOOC Team since 2015, producing Sapienza courses on international MOOC platforms.

• Erasmus teaching mobility: Université de Lorraine, Metz (2016–2019); University of Barcelona, King's College London and University of Montenegro (2019); University of East Anglia (2020); University of Athens (2021); University of Bucharest (2022).

Research funding

• Ministry of Economic Development (MISE), Innovation Agreements (DM 31/12/2021): "Innovation in the pharmacological therapy of pre- and post-operative prophylaxis in ophthalmic surgery", €378,000, 36 months.

• PRIN 2017 (MIUR): "Class IIa HDACs as therapeutic targets in human diseases: new roles and new selective inhibitors", €141,100, 2019–2022.

• European Commission Erasmus+ CBHE: "MIELES – Modernizing and Enhancing Indian E-Learning Educational Strategies" (573708-EPP-1-2016-1-ES-EPPKA2-CBHE-JP), €45,915, 2017–2020.

• Sapienza University research grants (Ricerche di Ateneo) 2018, 2019 and 2020.

Patents

• Ragno R., Marshall G.R., Ballante F. Three-dimensional structure-based modeling predicting target selectivity in drug design. WO 2015002860 A1 (2015).

• Angiolella L., Ragno R. Mentha suaveolens essential oil and therapeutic activities thereof. WO 2011092655 A2 (2011); IT 1398185 B1 (2013).

Books and book chapters

• Mladenović M., Ragno R., Stanković N., Mihović N. Rational design of bioactive compounds: from theoretical to practical approach (in Serbian). ISBN 978-86-6009-054-8.

• Ragno R. Structure-based modeling of histone deacetylases inhibitors. In: Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes, Academic Press, 2016, pp. 155–212.

• Ragno R. Tecniche di screening per i nuovi farmaci. In: Tomino C. (ed.), Alla ricerca del farmaco perduto, Medi Service, 2010.

• Marshall G.R., Head R., Ragno R. Affinity prediction: the sine qua non. In: Di Cera E. (ed.), Thermodynamics in Biology, Oxford University Press, 2000, pp. 87–111.

Editorial activity and peer review

• Academic Editor of Molecules and International Journal of Molecular Sciences (MDPI); guest editor of the Frontiers in Pharmacology research topic "Chemical composition and antimicrobial activity of essential oils" (2023).

• Co-author of the Molecules editorial series "Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes" (2018–2020).

• Reviewer for journals in medicinal chemistry (J. Med. Chem., Eur. J. Med. Chem., ChemMedChem, Bioorg. Med. Chem.), chemoinformatics (J. Chem. Inf. Model., J. Comput.-Aided Mol. Des., Bioinformatics, Molecular Informatics) and natural products (Natural Product Research), among others.

Conferences

• Recent invited and oral presentations: 53rd International Symposium on Essential Oils (ISEO 2023, Milazzo); 2nd International Conference on Chemo and BioInformatics (ICCBIKG 2023, Kragujevac, Serbia); XXVII National Meeting in Medicinal Chemistry (Bari, 2022); plenary lecture at the 57th Meeting of the Serbian Chemical Society (online, 2021); EuroQSAR 2018 (Thessaloniki).

• Organising and scientific committees: VII National Congress of the Italian Society for Research on Essential Oils (SIROE, Rome, 2023); 3rd Molecules Medicinal Chemistry Symposium "Shaping Medicinal Chemistry for the New Decade" (Rome, 2022); Moodle MOOT Italia 2017 and Drupal Day 2017 (Sapienza). Member of the SIROE Board of Directors.

Awards

• 2005: Award of the Division of Medicinal Chemistry of the Italian Chemical Society for research in medicinal chemistry.