Objectives
The Medicinal Chemistry modules faces the pharmaceutical
aspects that are the fondamental for the drug actions, the structure activity
realtionshiups and the rational drug design. Practical sections are also used
to demonstrate the uses of the computer in medicinal chemistry.
Channels
NESSUNA CANALIZZAZIONE
RINO RAGNO Teacher profile
Programme
Organic Chemistry and Biochemistry for Medinial Chemistry
1. recognition of functional groups from 2D and 3D structures
2. recognition of aminoacid and nucleic bases from 3D representations
3. Representation of 1D, 2D e 3D molecules
1. SMILES
2. PDB, sdf e Mol2
4. Applicazione
1. Marvin Sketch (practical section)
2. Web applications (practical section)
3. UCSF Chimera (practical section)
Pharmaceutical Phases
1. Pharmaceutical Phase
1.1. Definition
2. Pharmacokinetics Phase
2.1. Definition
2.2. Lipinsky
a) Lipinsky parameters
b) How to calculate (practical section)
2.3. Veber
2.4. Metabolism
a) Phase I reactions
b) Phase II reactions
3. Pharmacodynamic Phase
3.1. Definition
3.2. Drug/Receptor interactions
a) Graphycal visualization
Drug Discovery
Classical Methods in Medicinal Chemistry
1.1. Structure-Activity Relationships (SAR)
1.2. Analogs design
a) Selective Optimization of Side Activities (SOSA)
b) Fragment-based lead discovery
c) Omologue series
d) Vinilogy
e) Twin drugs
f) Isostery
g) Scaffold Hopping
Computer Drug Design
1. LBDD
1.1. Molecular Similarity
a) Description of a molecule
• Chemically (Parameters)
• Structurally (Fingerprints)
b) Chemical Similarity
c) Molecular Similarity
d) Evaluation of molecular similarity
1.2. Pharmacophoric approaches
a) Overview and Theory
b) Ligand Scout (practical section)
c) Free/open source Software
d) Application
1.3. Quantitative Structure-Activity Relationships (QSAR)
a) History
b) Hansch/Fujita method (Linear Free Enrgy Relationships)
c) Free-Wilson method (Structure-Activity Relationships)
d) Advanced QSAR
• Principal component analysis (PCA)
• Projection of Latent Structures (PLS)
e) QSAR by meand of Microsoft Excel/Gnumeric/Libreoffice (practical section)
f) QSAR with free/open source software (esercitazioni pratiche)
g) QSAR applications
1.4. 3-D QSAR
a) The GRID approach of Goodford
b) Overlapping/alignment of molecoles
c) Comparative Molecular Field Analysis (CoMFA)
d) 3-D QSAR with free/open source (practical section)
e) 3-D QSAR with web applications (practical section)
2. Intro on Structure-Based Drug Design
Adopted texts
- Foye. Principles of medicinal chemistry.6-Ed.2007
- Patrick. An Introduction to Medicinal Chemistry.4-Ed.2009
- Burger. Drug Discovery
- Wermuth. The Practice of Medicinal Chemistry, Third Edition
- Comprehensive Medicinal Chemistry II
- Lectures and tutorial available from e-learning web platform (https://elearning.uniroma1.it/course/view.php?id=381)
Prerequisites
The student should have the knowledge acquired from organic chemistry and biochemistry courses
Exam modes
The student is asked to make a practical written test on the practical exercitation topics and some theory is also asked in written form.
In the oral exam the student is asked to reply on information given during the course
During the course will be given assignements to evaluate the student active participation, this will be taken into account for the final mark
Exam reservation date start | Exam reservation date end | Exam date |
---|---|---|
16/12/2020 | 08/01/2021 | 12/01/2021 |
13/01/2020 | 11/02/2021 | 16/02/2021 |
05/02/2020 | 01/03/2021 | 05/03/2021 |
01/03/2020 | 10/04/2021 | 13/04/2021 |
14/04/2020 | 20/05/2021 | 25/05/2021 |
26/05/2020 | 10/06/2021 | 15/06/2021 |
16/06/2020 | 01/07/2021 | 06/07/2021 |
07/07/2021 | 02/09/2021 | 07/09/2021 |
08/07/2021 | 30/09/2021 | 05/10/2021 |
08/10/2021 | 04/11/2021 | 09/11/2021 |
15/11/2021 | 05/12/2021 | 14/12/2021 |
16/12/2021 | 03/01/2022 | 11/01/2022 |
- Academic year: 2020/2021
- Curriculum: Curriculum unico
- Year: Third year
- Semester: First semester
- Parent course:
1023914 - PHARMACEUTICAL CHEMISTRY AND PHARMACEUTICAL TECHNOLOGIES - SSD: CHIM/08
- CFU: 5
- Attività formative caratterizzanti
- Ambito disciplinare: Discipline biotecnologiche con finalità specifiche:chimiche e farmaceutiche
- Exercise (Hours): 20
- Lecture (Hours): 32
- CFU: 5.00
- SSD: CHIM/08