Rational design and structural characterization of bioactive molecules
A.A. 2021/2022
Obiettivi formativi
This course is intended to provide the student with a theoretical, analytical and applied background in the fields of rational drug design and of target-oriented chemical optimization of bioactive compounds. In particular, modern chemical-physics methods for the investigation of the molecular target-ligand interaction will be discussed in the context of the expanded role of chemistry through the process of the design and optimization of pharmacologically active molecules; and modern, chemistry-directed approaches to assist the identification of novel molecular targets (chemical tools and probes, chemical genetics) will be described.
The course is ideally linked to those dealing with structural biology, bioinformatics, nanotechnologies, protein engineering and molecular enzymology.
The course is ideally linked to those dealing with structural biology, bioinformatics, nanotechnologies, protein engineering and molecular enzymology.
Risultati apprendimento attesi
At the end of this class, the students are expected to:
(1) have refreshed basic concepts in thermodynamics;
(2) have learnt the physics behind non-covalent interactions, and how to model them;
(3) have acquired the basics of molecular mechanics and molecular dynamics, with emphasis on how to use this knowledge to model complex structures and time-dependent phenomena (structure fluctuations, allostery and molecular docking);
(4) have acquired basic concepts in crystallography, to profitably read the related scientific literature;
(5) have understood how computational methods (structure-based, ligand-based and fragment-based drug discovery) support the fast, effective design and optimization of biologically active, small organic molecules; and
(6) have learnt about chemical probes for mechanism of action studies in vitro and in vivo (photoaffinity ligands, biotin conjugates, etc.); and about their use in target validation studies (affinity chromatography, photoactivation, etc.).
(1) have refreshed basic concepts in thermodynamics;
(2) have learnt the physics behind non-covalent interactions, and how to model them;
(3) have acquired the basics of molecular mechanics and molecular dynamics, with emphasis on how to use this knowledge to model complex structures and time-dependent phenomena (structure fluctuations, allostery and molecular docking);
(4) have acquired basic concepts in crystallography, to profitably read the related scientific literature;
(5) have understood how computational methods (structure-based, ligand-based and fragment-based drug discovery) support the fast, effective design and optimization of biologically active, small organic molecules; and
(6) have learnt about chemical probes for mechanism of action studies in vitro and in vivo (photoaffinity ligands, biotin conjugates, etc.); and about their use in target validation studies (affinity chromatography, photoactivation, etc.).
Periodo: Primo semestre
Modalità di valutazione: Esame
Giudizio di valutazione: voto verbalizzato in trentesimi
Corso singolo
Questo insegnamento non può essere seguito come corso singolo. Puoi trovare gli insegnamenti disponibili consultando il catalogo corsi singoli.
Programma e organizzazione didattica
Docente/i
Ricevimento:
Appuntamento via email. Scrivere a riccardo.conte1@unimi.it
Dipartimento di Chimica, primo piano, corpo A, stanza 131O