- Oggetto:
TERMODINAMICA DELL'INTERAZIONE FARMACO-RECETTORE
- Oggetto:
Thermodynamics of Receptor-Drug Interaction
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Anno accademico 2019/2020
- Codice dell'attività didattica
- STF0270
- Docenti
- Prof. Glen Eugene Kellogg (Titolare del corso)
Prof. Francesca Spyrakis (Titolare del corso) - Corso di studi
- [f003-c504] laurea magistrale in chimica e tecnologia farmaceutiche - a torino
- Anno
- 4° anno
- Tipologia
- A scelta dello studente
- Crediti/Valenza
- 2
- SSD dell'attività didattica
- CHIM/08 - chimica farmaceutica
- Modalità di erogazione
- Tradizionale
- Lingua di insegnamento
- Inglese
- Modalità di frequenza
- Obbligatoria
- Tipologia d'esame
- Quiz
- Oggetto:
Sommario insegnamento
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Obiettivi formativi
The aim of the course is to provide the chemical and physical fundamentals to understand the thermodynamic and kinetic events driving and characterizing the interaction between molecules in the biological environment. The students will be able to understand the fundamental aspects to take into account when designing new ligands for a specific receptor or when trying to optimize available lead compounds. Both the basic enthalpic and entropic contributions and aspects related to the kinetics of the interaction. To this aim they will learn about state-of-the-art methodologies used to predict the free energy of binding and related dissociation rate constants. The knowledge acquired during the course will be extremely valuable for the students planning to enroll in the Computer-aided Drug Design course, given by the referent proposer to 4th year students of Pharmacy and Industrial Pharmacy.
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Risultati dell'apprendimento attesi
The students are expected to acquire the basic knowledge about the thermodynamics of protein-ligand interactions, the computational and experimental available methodologies to estimate the free energy of binding and the comprehension of all the factors that contribute to the free energy in the formation of a biological complex.
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Modalità di insegnamento
The classes will be provided online via webex meetings
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Modalità di verifica dell'apprendimento
The exam will be organized as an online quiz constituted by 26 questions.
24 will be multiple answer questions with only one correct choice. To each of them 1 point will be attributed for a correct answer and -0.25 for a wrong answer.
The last 2 will be open questions. To these a maximum of 3 points will be attributed.
- Oggetto:
Programma
The course is focused on the analysis of biological interactions with particular attention to drug-receptor systems. The physical-chemical laws regulating molecular interactions will be presented and discussed. Thermodynamic contributions (enthalpy and entropy, Gibbs free energy) will be analysed in detail, along with concepts from kinetics such as transition states, association and dissociation rates, etc. A brief introduction to molecular mechanics and force fields will be provided with emphasis on the structural and energetic factors involved in molecular interactions, especially the roles played by water molecules. Computational methods for the calculation of the free energy will be presented and discussed: Free Energy Perturbation, Thermodynamic Integration, Relative free energy determination.
For illustration, examples of drug-receptor complexes will be provided and analysed.
Testi consigliati e bibliografia
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Specific papers and slides will be provided to the students
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