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 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 05/01/2022 11/01/2022
Course sheet
  • 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
Activities
  • 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