2025
Elisi G.M. & Bottegoni G. Impact of G protein-coupled receptor conformation on signaling bias: Integrating simulations and biophysical experiments. Pharmacology and Therapeutics accepted for publication (2025)
Di Martino RMC, et al. Rational optimization of D3R/GSK-3β dual target-directed ligands as potential treatment for bipolar disorder: Design, synthesis, X-ray crystallography, molecular dynamics simulations, in vitro ADME, and in vivo pharmacokinetic studies. Eur J Med Chem. 297, 117899 (2025).
Coricello A, et al. Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics. J Chem Inf Model. 65(13):7129–7142 (2025).
Serra E, et al. Path-Based Nonequilibrium Binding Free Energy Estimation, from Protein–Ligand to RNA-Ligand Binding. J Chem Inf Model. 65(12):6057–6072 (2025).
Varone E, et al. Small molecule-mediated inhibition of the oxidoreductase ERO1A restrains aggressive breast cancer by impairing VEGF and PD-L1 in the tumor microenvironment. Cell Death and Disease. 16(1):105 (2025).
Evangelista D, et al. Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals. J Chem Inf Model. 65(7):3248–3261 (2025).
2024
Peter S, Siragusa L, Thomas M, Palomba T, Cross S, O’Boyle NM, Bajusz D, Ferenczy GG, Keserű GM, Bottegoni G, Bender B, Chen I, De Graaf C. Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. J Chem Inf Model. 64(21):8176-8192. (2024)
Zia S. R., Coricello A. & Bottegoni G. Increased throughput in methods for simulating protein ligand binding and unbinding. Curr. Opin. Struct. Biol. 87, 102871 (2024)
Lembo V. & Bottegoni G. Systematic Investigation of Dual-Target-Directed Ligands. J. Med. Chem. 67, 10374-10385 (2024).
2023
Basagni F. et al. Galantamine-memantine hybrids for Alzheimer’s disease: The influence of linker rigidity in biological activity and pharmacokinetic properties. Eur. J. Med. Chem. 261, 115803 (2023).
Buigues P. J. et al. Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor. J. Chem. Theory Comput. 19, 5260–5272 (2023).
2022
Lunerti V. et al. The multitarget FAAH inhibitor/D3 partial agonist ARN15381 decreases nicotine self-administration in male rats. Eur. J. Pharmacol. 928, 175088 (2022).
Di Martino R. M. C., Cavalli A. & Bottegoni G. Dopamine D3 receptor ligands: a patent review (2014–2020). Expert Opin. Ther. Pat. 32, 605–627 (2022).
2021
Clayton S. A. et al. Inflammation causes remodeling of mitochondrial cytochrome c oxidase mediated by the bifunctional gene C15orf48. Sci. Adv. 7, 22–24 (2021).
Di Fruscia P. et al. Discovery and SAR Evolution of Pyrazole Azabicyclo[3.2.1]octane Sulfonamides as a Novel Class of Non-Covalent N-Acylethanolamine-Hydrolyzing Acid Amidase (NAAA) Inhibitors for Oral Administration. J. Med. Chem. 64, 13327–13355 (2021).