LEARNING OUTCOMES

The course aims to provide a basic understanding about the medicinal chemistry strategies as well as the computational methods exploring the pharmacokinetic profile of drug candidates in terms of bioavailability, ability to pass the blood brain barriers, drug distribution and metabolism. Evaluation of potential toxicity or safety profile of drugs are considered by means of computational methods.

AIMS AND LEARNING OUTCOMES

The course consists of lectures and practical simulations focused on the available online resources and software to explore the main pharmacokinetic properties of drugs. The course aims to provide a basic understanding of the medicinal chemistry strategies to optimize the drug candidate bioavailability, metabolism and safety profile. In silico strategies allow to preliminary evaluate and assess the most drug-like derivatives thanks to prediction of the related pharmacokinetic parameters.

TEACHING METHODS

The course is developed with theoretical and practical lessons (8 hours).

SYLLABUS/CONTENT

Theoretical and practical topics

Computational methods to manage in silico drugs and biological targets.

Medicinal chemistry methods to optimize pharmacokinetic profile of drug candidates.

Database and online resources to explore proteins and drugs, as pharmacokinetic properties

in silico evaluation of the bioavailability and safety profile of drugs

In silico evaluation of drug binding to plasmatic proteins and cytochrome substrate/inhibitor ability

In silico prediction of toxicity events (hERG channel inhibition)

RECOMMENDED READING/BIBLIOGRAPHY

•             Introduzione alla Chimica Farmaceutica, Seconda Edizione – Graham L. Patrick, EDISES

•             Manuale di Chimica Farmaceutica- Progettazione, meccanismo d’azione e metabolismo dei farmaci, Richard B. Silverman, Mark W. Holladay - EDRA

•             Chimica Farmaceutica-I processi di scoperta dei farmaci, Erland Stevens-PICCIN