Study-unit RATIONAL DRUG DESIGN
| Course name | Pharmaceutical biotechnologies |
|---|---|
| Study-unit Code | A001969 |
| Curriculum | Comune a tutti i curricula |
| Lecturer | Maria Letizia Barreca |
| Lecturers |
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| Hours |
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| CFU | 6 |
| Course Regulation | Coorte 2023 |
| Supplied | 2024/25 |
| Supplied other course regulation | |
| Learning activities | Caratterizzante |
| Area | Discipline farmaceutiche |
| Sector | CHIM/08 |
| Type of study-unit | Obbligatorio (Required) |
| Type of learning activities | Attività formativa monodisciplinare |
| Language of instruction | Italian |
| Contents | CADD (computer-aided drug discovery): theoretical knowledge and practical application of the main computational methods applied to the design/discovery of small organic molecules of pharmaceutical interest |
| Reference texts | Chimica Farmaceutica, A. Gasco, F. Gualtieri, C. Melchiorre - CEA No available books fully meet the needs of the course. The material necessary to the study of this course will be provided by the professor. |
| Educational objectives | The course has the main objective to provide both theoretical and practical knowledge on the main computational methods applied to the design/discovery of small organic molecules of pharmaceutical interest. Main knowledge acquired will be: - Knowledge on the analysis of crystal structures and protein-ligand interaction - Knowledge on the main computational approaches for the identification / development of compounds of pharmaceutical interest - Knowledge on the main issues related to rational drug disccovery - Basic practical knowledge on molecular molecular modeling softwares The main skills (ie the ability to apply the acquired knowledge) will be: - ability to use (beginner user) some molecular modeling software - ability to analyze three-dimensional molecular structures - ability to analyze and identify ligand-protein interactions - ability to understand a structure-based drug discovery project |
| Prerequisites | Students who enter this course should possess a good knowledge in the fundamentals of organic chemistry and biochemistry. They also need to have attended the course of "Advanced pharmaceutical chemistry". |
| Teaching methods | The course is organized as follows: - Lectures on all subjects of the course: use of slides that will be delivered to students in electronic format at the end of the course; - Exercises in the Laboratory of Bioinformatics: Students will follow 12 tutorials of four hours each. Each exercise will be preceded by a thorough explanation of the work to be done and by the delivery of a tutorial so that students can easily understand and apply the daily lab lesson. Continuous teacher-student interaction (questions, clarifications, additional explanations) throughout the duration of the exercises. |
| Other information | Laboratory of Bioinformatics (Via del Giochetto - PAD. A ) |
| Learning verification modality | In itinere laboratory tests: assessment of acquired knowledge. The exam includes only a final oral test, which consists of an interview about the topics covered during the course and mentioned in the program. The examination is designed to verify the knowledge level and understanding capability acquired by the student on the modern computational approaches applied to the rational design of small organic molecules of pharmaceutical interest. The oral exam will also assess the student's communication skills. The duration of the test varies depending on the performance of the test itself (average duration of about 30 min ). |
| Extended program | - Introduction to Molecular Modeling - Structural databases and visualization of molecular structures - Building molecules: Maestro - Energy Minimization and Force Fields - Conformational analysis - CADD (computer-aided drug discovery): target-based and ligand-based approaches - Pharmacophore models (LigandScout) - Rational design of compounds of pharmaceutical interest - Molecular docking: LigPrep and Glide - Virtual screening of compound libraries (fragtment-based, commercially available compounds and drug repositioning) - SiteMap and optimization of hit compounds -Prediction of the main chemical-physical and ADME properties - Pymol |
| Obiettivi Agenda 2030 per lo sviluppo sostenibile | The course meets some objectives of the 2030 Agenda for sustainable development |