ECTS credits ECTS credits: 3
ECTS Hours Rules/Memories Student's work ECTS: 51 Hours of tutorials: 3 Expository Class: 9 Interactive Classroom: 12 Total: 75
Use languages Spanish, Galician
Type: Ordinary subject Master’s Degree RD 1393/2007 - 822/2021
Departments: Organic Chemistry
Areas: Organic Chemistry
Center Faculty of Chemistry
Call: Annual
Teaching: With teaching
Enrolment: Enrollable | 1st year (Yes)
This subject aims that the students to acquire the basic concepts in the field of medicinal chemistry and drug design, and also to know the required steps for drug development, ranging from the discovery of an active compound in the laboratory to its integration into the market. The subject will also address the major current methodologies in finding lead compounds that are employed in both industrial and academic level, and its optimization for the development of a drug. This includes from structure-based design, virtual screening, to fragment-based design of compounds. The most relevant aspects in the quantification of the structure-activity relationships (QSAR) will be also described. Each of the contents of this subject will be illustrated by representative examples.
Chapter 1. General Aspects, Definitions and Concepts
Drug discovery: historical perspective. Drug activity phases. Enzymatic catalysis. Definitions and Concepts: agonist, antagonist, transition state analogs, reversible inhibition (competitive, non-competitive), irreversible inhibition, suicide substrates. Examples.
Chapter 2. Therapeutic Targets
Therapeutic targets: classification and their main characteristics. Enzymes. Membrane transporters. Voltage-gated ion channels. Non-selective cation channels. Receptors with intrinsic ion channels. Receptors with intrinsic enzymatic activity. Receptors coupled to various cytosolic proteins. G-protein-coupled receptors. Nuclear receptors.
Chapter 3. Strategies for Drug Discovery I. Structure-Based Design
Evolution of the structure-based design in drug discovery. Practical aspects of the determination of the three dimensional structure of a target - X-ray crystallography for the structure-based design. Applications of NMR spectroscopy in the rational design. Docking. Molecular dynamics simulations. QM/MM. Examples.
Chapter 4. Strategies for Drug Discovery II. Virtual Screening and Fragment-Based Design
Basics of the virtual screening of candidates. Available databases. Applications: identifying ligands for a target or potential targets of a ligand. Basics of the fragment-based design. Screening of candidates by X-ray crystallography. Other biophysical screening methods. Examples
Chapter 5. Hit Compound Optimization. QSAR Studies
Molecular modifications based on isosteric replacement. Conformational restriction and steric hindrance in medicinal chemistry. Homo and heterodimeric ligands. Prodrugs. Quantification of Structure-Activity Relationship (QSAR).
Basic Biography
o “The Practice of Medicinal Chemistry”, Camille Georges Wermuth Ed., 3ª Ed., Elsevier, Amsterdam, 2008.
o “An Introduction to Medicinal Chemistry”, Graham L. Partrick, 5ª Ed., Oxford University Press, Oxford, 2013.
o “Burger's Medicinal Chemistry, Drug Discovery and Development”, Donald J. Abraham & David P. Rotella Eds., 7ª Ed., Vol. 1, Wiley, 2010.
Complementary Biography
o “Molecules and Medicine”, E. J. Corey, B. Czakó & L. Kürti, John Wiley & Sons, New Jersey, 2007.
o “Molecules that Changed the World”, K. C. Nicolaou & T. Montagnon, Eds., WILEY-VCH, Weinheim, 2008.
o “Structure-Based Drug Discovery, An Overview”, Roderick E. Hubbard Ed., RSC Publishing, Cambridge, 2006.
o “Evaluation of Enzyme Inhibitors in Drug Discovery”, Robert A. Copeland, Wiley-Interscience, New Jersey, 2005.
o “Fragment-Based Drug Discovery, A Practical Approach”, Edward R. Zartler & Michael J. Shapiro Eds., John Wiley & Sons, Chichester, 2008.
o “Ligand Efficiency Indices for Drug Discovery”, Celerino Abad-Zapatero, Elsevier, Amsterdam, 2013.
o “Recent Advances in QSAR Studies: Methods and Applications”, T. Puzyn, J. Leszczynski and M. Cronin, Ed. Springer, 2010. Chapters 1, 9 and 12.
General skills
• CG2 - Identify information from the scientific literature using the appropriate channels and integrate this information to raise and contextualize a research topic.
• CG5 - To use scientific terminology in English to argue the experimental results in the context of the Chemistry profession
• CG6 - To apply correctly new technologies for gathering and organizing information to solve problems in the professional activity.
• CB6 - To have and understand knowledge that provides a basis or an opportunity to be original in the development and/or application of ideas, often in a research context.
• CB7 - That the students know how to apply the knowledge acquired and their ability to solve problems in new or little known environments within broader (or multidisciplinary) contexts related to their area of study.
• CB9 - That the students know how to communicate their conclusions and understanding and the final reasoning that support them to specialized and non-specialized audiences in a clear and unambiguous way.
Transversal skills
• CT1 - Elaborate, write and defend in public scientific and technical reports.
• CT3 - Work with autonomy and efficiency in the daily practice of research or professional activity.
• CT4 - Appreciate the value of the quality and continuous improvement, acting with rigor, responsibility and professional ethics.
Specific skills
• CE1 - Define concepts, principles, theories and specialized data of the different fields of Chemistry
• CE2 - Propose alternative routes for solving complex chemical problems of the different fields of Chemistry
• CE3 - Apply materials and biomolecules in innovative fields of industry and chemical engineering
• CE4 - Innovate in the synthetic methods and chemical analysis related to the different fields of Chemistry
(i) Face-to-face teaching activities. They will consist of:
A) Expository classes in large group: lectures in one group where the theoretical contents of the course will be associated with illustrative examples. It will consist mainly in PowerPoint presentations. Copies of these presentations will be available for the students in advance via the virtual campus (Moodle platform) of the course. This will allow the students to study ahead the contents of the course and to facilitate the monitoring of explanations. Interactive student participation will be encouraged. Attendance at these classes is not mandatory but is more than recommended.
B) Iterative classes in small group: Small group seminar sessions where students will carry out practical exercises with the support of computer methods and will present the work proposed by the teacher followed by a discussion section. Students will have in advance the proposed exercises and papers via the virtual campus of the course. Attendance at these classes is mandatory.
C) Interactive classes in very reduced groups: Tutoring scheduled by the professor and coordinated by the Centre. It will involve the supervision of proposed work, clarifying doubts, etc. Attendance at these classes is mandatory.
(ii) Non-face-to-face teaching activities. Personal work of the student directed to the preparation of the subject.
(iii) Virtual classroom. through this platform, all the material related to the subject will be available for downloading: Teaching guide, summaries of the lessons, exercises, works, notices, etc.
The class attendance is mandatory and at least an 80% of it will be required to pass the course.
The evaluation of this matter will be done through continuous evaluation and the completion of a final exam. At least an 80% of attendance to the teaching activities (seminars and tutorials) will be required to pass the course.
Continuous assessment (N1) will be 40% of the qualification and will consist of two components: interactive class in small groups (seminars) and interactive class in very small groups (tutorials). Seminars and tutorials include the following: resolution of exercises and practical cases (10%), realization of homework and reports (10%), oral presentations [(papers, reviews and practical cases), 10%] and oral questions during the course (10%), either in person or through online platforms. For continuous assessment, Moodle (virtual classroom) and MS Teams platforms can be used.
The final exam (N2) will cover all the contents of the course.
The student's score will result of applying the following formula:
Final score = 0.4 x N1 + 0.6 x N2
N1 and N2 are the marks corresponding to the continuous assessment (0-10 scale) and the final exam (0-10 scale), respectively.
The repeaters will have the same system of class attendance than those who study the course for first time.
CLASSROOM WORK: 14 (CE) + 8 (CIS) + 2 (CIT) = 24 h
Lectures in large groups: 14
Interactive class in small groups (Seminars): 8
Interactive class in very reduced groups (Tutorials) : 2
Total classroom work hours: 24 h
STUDENT PERSONAL WORK = 51 h
Student's personal study: 34 h
Preparation of exercises and directed works: 17 h
Total hours : 24 h + 51 h = 75 h.
• Lecture attendance is more than recommended.
• It is essential to keep the study of course up to date.
• After the reading of a chapter in the reference manual, it is useful to summarize the key points (see summary of important concepts in the Reference Manual).
• Reading the specific biography for each chapter is encouraged for a better understanding of the key concepts.
In case of exercises or test realized by dishonest means, the "Evaluation rules of students’ academic performance and qualifications" will be of application.
Concepcion Gonzalez Bello
Coordinador/a- Department
- Organic Chemistry
- Area
- Organic Chemistry
- Phone
- 881815726
- concepcion.gonzalez.bello [at] usc.es
- Category
- Professor: University Professor