ADVANCED METHODOLOGIES IN MEDICAL CHEMISTRY

Università degli Studi
"G. d'Annunzio"

Chieti - Pescara

Single discipline educational activity

Course Sheet

Course code:

MACF010

Academic Year of enrolment:

2020

Year of supply:

2023/2024

Type of Course:

Characterising

Degree:

Course of Single Cycle Degree 5 years in MEDICINAL CHEMISTRY AND PHARMACEUTICAL TECHNOLOGY

Disciplinary Sector:

Pharmaceutical Chemistry

Language:

Italian

Location:

CHIETI

Credits:

Programme Year:

Professor and Collaborators:

AGAMENNONE Mariangela

Cycle:

First semester

Obligatory attendance:

Yes

Minimum hours of attendance:

Hours of classroom activity:

Individual study hours:

Prerequisites:

The student attending this course must have a good preparation in organic chemistry and biochemistry.
To attend the course it is necessary to have attended the "Pharmaceutical and Toxicological Chemistry I" course.
The Methodology exam can be taken after passing the "Pharmaceutical and Toxicological Chemistry I" exam.

Objectives

The course main objective is providing the knowledge of the main approaches applied in the drug design and development process, with particular focus on the main computational methodologies used for this purpose.

At the end of the course the student will be able to:
- use some simple molecular modeling software;
- carry out searches in databases of proteins and molecules;
- perform simple chemoinformatic analyses;
- understand a drug discovery project, taking into account the different factors that guide the discovery of a drug.

Contents

- Introduction to drug design
- Ligand-based approaches
- Structure-based approaches
- Virtual screening
- Advanced methods in medicinal chemistry
- Computer practice exercises on a case study

Extended Syllabus

Introduction to drug design
Drug development process
The role of computational methods in the discovery and optimization of drugs

Ligand-based approaches
- Molecular representation
- Property and descriptor calculation
- Similarity and diversity
- QSAR and Machine learning methods
- The pharmacophore model

Structure-based approaches
- 3D structure of macromolecules: the PDB
- Homology modeling and AI
- Docking and scoring
- Molecular dynamics

Virtual screening
- Screening approaches
- Virtual libraries
- Criteria for the compound selection
-
Advanced methods in medicinal chemistry
- Fragment-based approaches
- DNA-encoded libraries
- PROTACs

Computer practice exercises on a case study

Recommended Bibliography

The material for the study, together with the slides of the lessons, will be provided by the teacher.

Methods of Provision

Conventional

Teaching Methods

is organized into 24 hours of taught class in which the different approaches will be presented, and 36 hours of exercises in the computer room for the application of the same approaches to the study of a case study.

The exercises will be guided by the teacher who will provide the explanations and the necessary material to carry them out.

Evaluation methods

Verification of learning:

The preparation will be evaluated through an oral exam aimed at verifying the effective understanding of the course topics by the student.
The duration of the test is about 30 minutes, but it can vary depending on the its progress.
The outcome of the tests carried out during the computer exercises will contribute to the final evaluation.
The ability to synthesize, the exposure and the language properties expressed by the student will contribute to the overall evaluation.

Contacts/More Information

For more information on the course, contact the teacher (email, m.agamennone@unich.it)

Università degli Studi
"G. d'Annunzio"

Chieti - Pescara

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