Applications of Molecular Dynamics to Modern Drug Discovery

Il 22/07/2016 ore 14.30 - 15.30

Sala Conferenze Cnr, Via P. Castellino, 111 80131 Napoli

Giovanni Bottegoni (BiKi Technologies Srl, and CompuNet, Istituto Italiano di Tecnologia, Genova) will give an overview of applications of computational tools, in particular molecular dynamics (MD). Thanks to the availability of improved algorithms and the ever increasing performance of computing hardware,  MD has experienced a coming of age and it is starting to play a key role in drug discovery.¹ In particular, MD represents a powerful tool to predict observables of pharmacological interest for novel drug-like molecules, fully taking into account key features of biological systems (e.g., full flexibility and solvation) that other simulative techniques can only approach by means of simple heuristics.

Here, we report on several test cases of pharmaceutical interest investigated by means of MD. In particular, we discuss the contributions of MD to protocols aimed at:

i)               investigating the spontaneous binding of a small organic molecule to a protein in water;

ii)             predicting relative residence times for a series of congeneric compounds;

iii)            exploring the dynamics of membrane proteins and, in particular, the role of cholesterol

iv)            elucidating by computational means the behavior at the binding site of molecules that are chemically very similar but are endowed with different efficacy profiles (agonist vs. partial agonist vs. antagonist)

 

¹ De Vivo M. et al., J Med Chem 2016

  

 

Organizzato da:
Ibp, Cnr

Referente organizzativo:
Andrea Beccari
CNR - Istituto di biochimica delle proteine
Via P. Castellino, 111 80131 Napoli
a.beccari@ibp.cnr.it
081/6132339

Modalità di accesso: ingresso libero