Carmine Marco MORGILLO

Post doctoral fellow


My research interests involve the application of computer simulations methods to study biomolecular systems. The focus of this research is the study of pharmaceutically relevant enzymes by computational methods such as classical and enhanced molecular dynamics coupled with free energy methods in order to study the enzymatic catalysis and support the drug discovery process. Indeed, in silico data are combined with structural, biological and pharmacological data to disclose biomolecular interactions that regulate the catalysis and to evaluate the function and the inhibition of these interactions through the rational drug design of lead compounds.


Dr. Morgillo is currently postdoctoral fellow in the group of Biomolecular Interactions at University Lyon 1. He got his M.D. in Pharmaceutical Biotechnologies at University of Naples Federico II (Italy) in 2011 and received the Ph.D. in Pharmaceutical Sciences at University of Naples Federico II (Italy) in 2016, where he mastered his background in computer-aided drug discovery/design applying both structure-based and ligand-based methods. After the Ph.D. he was granted by the University of Naples Federico II (Italy) for a training scheme regarding the development, preclinical and clinical (phase 0 and phase I) assessment of new drugs with cosmetic, nutraceutical or pharmaceutical properties or new therapeutic indications about already approved drugs. He learned to use High Performance Computing platforms and to program in Bash, Csh, Python and Fortran attending courses at the CINECA consortium (Italy). He was visiting scientist in 2012 and in 2015 in the Computational Biology and Drug Design group in Barcelona (Spain), where he mastered methods for the estimation of free energy, such as MM/GBSA and MM/PBSA, free energy perturbation and thermodynamic integration. His research topics involved the rational design of dual FAAH:COX inhibitors, the study of the ubiquitination mechanism, structural studies of canonical and non-canonical nucleic acids.


Computational chemistry and biology, Molecular dynamics, Free energy methods, QM/MM, Molecular docking, Multiscale simulations, Drug design.
Molecular Dynamics
Computer-aided drug design and development


Deplano A*, Morgillo CM*, Demurtas M, Björklund E, Cipriano M, Svensson M, Hashemian S, Smaldone G, Pedone E, Luque FJ, Cabiddu M, Novellino E, Fowler CJ, Catalanotti B, Onnis V. (2017) Novel Propanamides as Fatty Acid Amide Hydrolase inhibitors. E J Med Chem. 2017 May 12;136:523-542 DOI: 10.1016/j.ejmech.2017.05.033

Zarrilli F, Amato F, Morgillo CM, Pinto B, Santarpia G, Borbone N, D’Errico S, Catalanotti B, Piccialli G, Castaldo G, Oliviero G. (2017) Peptide Nucleic Acid as miRNA Target Protectors for the treatment of Cystic Fibrosis. Molecules 2017, 22(7), 1144; DOI: 10.3390/molecules22071144

Morgillo CM*, Karlsson J*, Deplano A, Smaldone G, Pedone E, Luque FJ, Svensson M, Novellino E, Congiu C, Onnis V, Catalanotti B and Fowler CJ. (2015) Interactions of the N-(3-methylpyridin-2-yl)amide derivatives of flurbiprofen and ibuprofen with FAAH: enantiomeric selectivity and binding mode. PLoS One. 2015 Nov 13;10(11):e0142711. DOI: 10.1371/journal.pone.0142711

Amato F, Tomaiuolo R, Nici F, Borbone N, Elce A, Catalanotti B, D’Errico S, Morgillo CM, De Rosa G, Mayol L, Piccialli G, Oliviero G, Castaldo G. (2014) Exploitation of a very small peptide nucleic acid as a new inhibitor of miR-509-3p involved in the regulation of cystic fibrosis disease-gene expression. BioMed Research Int., vol. 2014 ID 610718 DOI: 10.1155/2014/610718

Correale S, de Paola I, Morgillo CM, Federico A, Zaccaro L, Pallante P, Galeone A, Fusco A, Pedone E, Luque FJ, Catalanotti B. (2014) Structural model of the hUbA1-UbcH10 quaternary complex: in silico and experimental analysis of the protein-protein interactions between E1, E2 and ubiquitin. PLoS One. 2014 Nov 6;9(11):e112082. DOI: 10.1371/journal.pone.0112082