Mu.Ta.Lig - COST ACTION CA15135

Dr Carmen Festa

17 November 2016

General information

Surname: Festa
Cell phone number with international prefix: +39 3204743521
Country: Italy
Affiliation: Department of Pharmacy, University of  Naples Federico II
Gender: F M
Year of the PhD title: 2010
Personal web page:
Previous COST participation: No Yes


List of 10 selected publications within last 5 years

1.       Journal of Medicinal Chemistry 2011, 54, 401-405
2.       Journal of Medicinal Chemistry 2012, 55, 8303-8317
3.       Journal of Medicinal Chemistry 2013, 4701-4717
4.       Belstein Journal of Organic Chemistry 2013, 9, 2940-2949
5.       Journal of Medicinal Chemistry 2014, 57, 7687-7701
6.       Journal of Medicinal Chemistry 2014, 57, 8477-8495
7.       Scientific Reports 2015, 5, 16605
8.       Steroids 2015, 105, 59-67
9.       Scientific Reports 2016, 6, 19008
10.   Scientific Reports 2016, 6, 29320


Main skills and expertise (up to 5)

1.      Medicinal chemistry, Drug Synthesis
2.      Organic chemistry
3.      Chemistry of Natural Compounds
4.      Drug discovery and design


Main equipment/facilities available in the participants’ lab (up to 5)

1.      Hardware: Workstation composed by two Intel(R) Xeon(R) CPU E5-2620 v3 @ 2.40GHz, 32 GB of RAM (2133 MHz), and three graphic cards NVIDIA GTX-980-Ti
2.      Storage Unit: Synology RackStation RS3617xs NAS Server, Intel Xeon E3-1230 v2 Quad Core 3.3 GHz, 4 GB DDR3 ECC, USB 2.0 host port x2 USB 3.0 host port x2, RAID 0/1/5/6/10 JBOD and Synology Hybrid RAID, VMware compatible
3.      CPU Cluster: 2 systems (Fat and Slim nodes): 8 nodes of 2x Intel Xeon E5-2650 v3 @ 2.3 GHz with 128 GB RAM (2133 MHz) and 24 nodes of 2x Intel Xeon E5-2650 v3 @ 2.3 GHz and 64 GB RAM (2133 MHz)
4.      CPU-GPU Cluster; Softwares: Gromacs 4.x and 5.x, NAMD 2.9 and NAMD2.11, amber14, Plumed 1.3 and Plumed 2.x, Autodock 4, UCSF Chimera, VMD, Modeller, Rosetta Commons.



Short personal activity proposal for the COST Action CA15135 (max 1000 characters)

The scientific aim of my STSM, carried out in Limongelli Research Group, is the identification and development of new small molecules as modulators of receptors involved in liver and metabolic diseases. In particular, the present research is focused on bile acid receptors, FXR and GPBAR1, whose relevance in the development of these disorders has been strongly implicated in the literature.

The present research features a strong multidisciplinarity, that involves a close integration between organic and medicinal chemistry, pharmacology and computational chemistry disciplines.

The positive outcome of this project is closely related to the extensive use of computational methods as essential tools for the identification of tridimensional structure of ligand-protein complex and for the rational design of specifically tailored small-molecule modulators of the investigated receptors, in order to identify privileged chemical scaffolds able to exert a fine-tuning modulation of GPBAR1 and FXR.

In this context, I am currently involved in performing a series of atomistic simulations and experiments on ligand/receptor binding using the hGPBAR1 homology model and the available rFXR crystal structure.

First, molecular docking calculations will be carried out, representing the fastest way to describe ligand/protein interactions. Then, molecular dynamic (MD) simulations will be performed to identify the major receptor conformational changes responsible for the activity.

In collaboration with my home institution, total synthesis of tailored molecules will be carried out in order to obtain easily synthesizable and more potent compounds in the generation of new therapeutically opportunity in liver and metabolic disorders.


Work Group preference: score from 1 (preferred) to 4 (not preferred)

Work Group of the CA15135 COST Action Score
WG1: Development of new chemical entities 1
WG2: Selection of biological targets and assessment of biological data 3
WG3: Development of chemical databases 2
WG4: Development of Computational methods for multiple ligand design and discovery 1

I agree to publish the above data on the COST Action web site. YES ■ NO □


Lugano, 22nd January 2017