ComputOrgChem Unisa

Dr. Gianluigi Lauro, Ph.D.

Dr. Gianluigi Lauro, Ph.D.



Current position:

Assistant Professor (RTD/B) at the Department of Pharmacy (University of Salerno, Italy).


PhD in Pharmaceutical Sciences at the University of Salerno, Italy.

Master Degree in Pharmaceutical Chemistry and Technology at the University of Naples “Federico II”, Italy.

Research and awards:

Principal Investigator of “My First AIRC Grant” (MFAG) financed by Associazione Italiana per la Ricerca sul Cancro (AIRC); MFAG 2017 (5 years, 2017-2022)

My research is focused on molecular docking experiments on bio-active molecules; prediction and rationalization of the binding mode of novel compounds with high affinity for the biological targets (BET proteins (brd4), brd9, jmjd3, dnmt3l, PXR, mPGES-1, COXs, LOXs). Identification of the interacting targets of bio-active compounds using the Inverse Virtual Screening computational approach. Molecular Dynamics simulations in order to clarify at a molecular level the dynamic of targets/ligands binding events, and for the prediction of the ligand-protein binding affinities (Linear Interaction Energy, mm-GB/PBSA methods) in the field of the Virtual Screening. Determination of the relative and absolute configurations of natural compounds by means of quantum chemical calculations, comparing experimental and predicted of NMR parameters (1H, 13C spectra) and CD spectra.