Claudio N. Cavasotto, Ph.D.
Our research area encompasses computational chemistry, molecular modeling, and drug discovery and design. Specifically, we develop and apply simulation methods to study structure, dynamics and function, and with this knowledge, to design chemical compounds which modulate the function of targets with clinical or biological relevance. Rooted in the theoretical understanding of molecular interactions and binding energy from first physical principles, we develop state-of-the-art computational methods and tools for drug discovery and protein modeling. In tight multi-disciplinary academic collaboration with chemists, pharmacologists, biologists and physicians, we strive to generate, optimize and test novel modulators for clinically relevant targets such as G-protein coupled receptors.
Anisimov, V.M., Bugaenko, V.L. and Cavasotto, C.N.. Quantum mechanical dynamics of charge transfer in ubiquitin in aqueous solution. ChemPhysChem, in press.
Diaz, P., Phatak, S.S., Xu, J., Fronczek, F., Astruc-Diaz, F., Thompson, C., Cavasotto, C.N. and Naguib, M. 2,3-Dihydro-1-benzofuran Derivatives as a Novel Series of Potent Selective Cannabinoid Receptor 2 Agonists: Design, Synthesis, and Binding Mode Prediction through Ligand-steered Modeling, ChemMedChem, in press.
Phatak, S.S., Stephan, C.S. and Cavasotto, C.N. High-throughput and in silico screenings in drug discovery. Expert Opin. Drug Discov., 4:947-959, 2009.
Ziemys, A., Ferrari, M. and Cavasotto, C.N. Molecular modeling of glucose diffusivity in silica nanochannels. J. Nanosci. Nanotechnol., 9:6349-6359, 2009.
Cavasotto, C.N and Phatak, SS. Homology modeling in drug discovery: current trends and applications. Drug Discov. Today, 14:676-683, 2009.
Diaz, P.; Phatak, S.; Xu, J.; Diaz, F-A.; Cavasotto, C.N. and Naguib, M. 6-Methoxy-N-alkyl Isatin Acylhydrazone Derivatives as a Novel Series of Potent Selective Cannabinoid Receptor 2 Inverse Agonists: Design, Synthesis, and Binding Mode Prediction. J. Med. Chem., 52:433-444, 2009.
Monti, M.C.; Casapullo, A.; Cavasotto, C.N.; Tosco, A.; Dal Piaz, F.; Ziemys, A.; Margarucci, L.; Riccio, R. Inhibition Analysis of Human Group IIA Phospholipase A2 by Petrosaspongiolide M: a Novel Mechanism of Protein-Protein Trans-Inactivation. Chem. Eur. J., 15:1155-1163, 2009.
Cavasotto, C.N. and Singh, N. Docking and High-Throughput Docking: Successes and the challenge of protein flexibility. Curr. Comput-Aided Drug Des. 4:221-234, 2008.
Cavasotto, C.N.; Orry, A.J.W.; Murgolo, N.J.; Czarniecki, M.F.; Kocs, S.A.; Hawes, B.E.; O'Neill, K.A.; Hine, H.; Burton, M.S.; Voigt, J.H.; Bayne, M.L.; Monsma, F.J. Discovery of Novel Antagonist Chemotypes to a G-Protein Coupled Receptor through Ligand-steered Homology Modeling and Structure-based Virtual Screening. J. Med. Chem., 51:581-588, 2008.
Cavasotto CN, AJW Orry (2007) Ligand Docking and Structure-based Virtual Screening in Drug Discovery. Curr. Topics Med. Chem., 7:1015-1023. Abstract
Cavasotto CN, Ortiz MA, Abagyan R, Piedrafita FJ (2006) In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells. Bioorg. Med. Chem. Lett., 16:1969-1974. Abstract
Cavasotto CN, Kovacs J, Abagyan RA (2005) Representing Receptor Flexibility in Ligand Docking through Relevant Normal Modes, J. Am. Chem. Soc., 127:9632:9640. Abstract
Cavasotto CN, Abagyan R (2004) Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases. J. Mol. Biol., 337:209-225. Abstract
