94259 - ALTERNATIVE PHARMACEUTICAL PRODUCTS DESIGN

Conoscenze e abilità da conseguire

"Learning Objectives: At the end of the course the student will know the problems of discovering and designing new pharmaceutically active substances. She/he will also be aware of alternative chemical products to problematic existing ones and of the use of principles of Green Chemistry for designing and discovering them. He will know how to apply computational tools for the forecast of the bio-pharmacological and environmental properties of new chemicals. The student is expected to be able to: 1. Design and discover new drugs; 2. Design new environmentally friendly chemical products applying the principles of green chemistry; 3. Use the tools of QSAR for the forecast of the properties of new drugs"

Contenuti

The CU will be made of three modules with the following contents:

(1) Design of Chemical formulations

This module will show students how to correlate the product structure with the product behaviour in application, illustrate the preparation of formulated products by incorporating ingredients that modify the structure and properties of the product, and show the current available procedures to modify the structure of the products.

(2) Structure Toxicity Relationship

After completing this module, the student:
- knows how to represent 2D and 3D molecular structures.
- uses of screening methods - know the concept of pharmacophore and how to use it in drug-design and toxicological assessment.
- is able to apply the QSAR and QSPR methods to simple problems, and to the design of new molecules with desired physicochemical properties.

(3) Drug Design

This module will show students the different methodologies currently applied in the pharmaceutical industry to design and develop new drugs, from the identification of new chemical entities through database searches to the computational assessment of a drug-target interaction pattern.

Testi/Bibliografia

Lecture notes will be available for students.

Additional bibliography:

Anastas, P. (2012) Handbook of Green Chemistry. Wiley

Engel, T. (2018) Applied chemo-informatics: achievements and future opportunities. Wiley

Leach, A. (2001) Molecular modelling: principles and applications. Prentice Hall

Schlick, T. (2010) Molecular Modeling and Simulation. Springer

Metodi didattici

The course unit is divided in three modules taught independently at different times in the academic year.

Each module is organized in theoretical classes where main concepts are explained, as well as tutorial classes with discussion of case-study examples

Modalità di verifica e valutazione dell'apprendimento

The D01 module is assessed through Individual report and presentation on a topic related to the module content (50%) and a written test (50%).

The D02 module is assessed through individual report and presentation on a topic related to the module content or a written test.

The D06 module is assessed through a written work assignment.

The Curricular Unit grade will be the arithmetic mean of grades from the three modules.

Strumenti a supporto della didattica

Oral lectures and computer presentations that could be retrieved on the web platform Virtuale.

Take notes during lectures is mandatory.

Orario di ricevimento

Consulta il sito web di Luca Evangelisti

Consulta il sito web di Carolina Estarellas Martin

Consulta il sito web di Santiago Esplugas Vidal