The Medicinal Chemistry and Molecular Modeling Graduate Program (PPG-QMMM) is the first in the Amazon and the second in Brazil in the area of ​​Medicinal Chemistry. It is housed in the Pharmacy-CAPES evaluation committee and started its activities in 2015.

The main goal of the program is to train human resources in human health with a view to Therapeutic Innovation, using tools for Drug Planning, Molecular Development and Modification and Biological Evaluation of Bioactive Molecules, aiming to meet the immediate demand of the country in the production of compounds bioactive substances such as anti-inflammatory, analgesic, antitumor, antimicrobial and antiparasitic drugs, focusing on neglected diseases.

The program covers the areas of Molecular Modeling, Pharmaceutical Chemistry, Pharmacology & Molecular and Cellular Toxicology, Clinic & Therapeutics and Chemical & Pharmaceutical Technology.

The program is open to all professionals in health, chemistry, chemical engineering, physics, biology, biomedicine and biotechnology.




A multidisciplinary proposal

This program is composed of professors from four Institutes of UFPA - Institute of Health Sciences, Institute of Exact and Natural Sciences, Institute of Biological Sciences and Technological Institute. The program also has the participation of professors from other local, regional and national institutions, such as the State University of Pará, Federal University of Amapá and University of São Paulo.


National and International collaborations

Employees who support the proposal from other institutions - USP (Medicinal Chemistry), UFSC and UFC (Pharmacology) and BYU / USA (Synthesis of Bioactive Compounds).


Technological Challenge:

Of every 10,000 molecules tested for the conception of a new drug, only one arrives at pharmacies as a medicine, after spending an average of 12 years in studies of the different phases and consuming around 800 million dollars, according to the pharmaceutical industries. This industry handles approximately US $ 363 billion annually and grows at a rate of 14% per year. Its spending on research and development of new drugs dropped from 2 billion in 1980 to 50 billion dollars in 2001. In this period, the equivalent of 30 million dollars (0.06%) was invested in Brazil.

Our R&D of bioactive compounds is extremely high for long periods that vary between 10-15 years, the area of ​​Therapeutic Repositioning of Drugs and Medicines presents itself as a low cost and short term alternative, where new actions, associations, therapeutic applications and forms of administration can constitute a technological development. The selection of compounds for new therapeutic applications will be carried out through theoretical methods using methods of structure relationship and qualitative and quantitative activity, studies of prediction of pharmacokinetic properties, study of chemical stability, as well as studies of interaction with target proteins.


Skills and Experiences Offered:

• Drug Design

Ability to use empirical and computational methods, including molecular planning aided by the computer through computational tools to optimize or develop new drugs.

• Drug Synthesis

Mastery of methods of synthesis and modifications of bioactive molecules, through retrosynthetic analysis, accompanied by methods based on bioisosterism, modifications of drugs and natural products, with classical synthesis reactions as the main means of transformation.

• Chemical stability

Ability to select molecules with potential chemical and metabolic stability, especially in the face of oxidation, reduction, hydrolysis, photolysis, thermolysis, isomerizations and molecular rearrangements using experimental and theoretical methods.

• Physical-Chemical Properties

Master the prediction methods or SPR and QSPR, aiming to predict or explain the physicochemical properties that regulate their pharmacokinetics and bioavailability. Experimental studies to estimate its bioavailability and plasma half-life can also be obtained using chromatographic methods.

• Pharmaceutical Inputs

The students of the program make mistakes in the selection and application of natural products as pharmaceutical inputs, especially for the generation of natural or synthetic excipients such as antioxidants, photoprotectors, emulsifiers, flavorings, acidulants, etc.

• Pharmaceutical nanotechnology

The program trains professionals focused on chemical and pharmaceutical technology, in the chemical study of pharmaceutical formulations at the molecular level, using computational and experimental tools, aiming at the development of pharmaceutical formulations based on the selection of quantum properties.

• Clinic and Therapeutics

Insert new drugs in drug therapy, through clinical and therapeutic monitoring in humans, through partnerships with University Hospitals. The research line in Therapeutic Innovation is the central point of the program and student training and is based on the development of new innovative therapeutic applications of bioactive molecules, especially through the Therapeutic Repositioning of Drugs and Medicines, Amazonian Foods in Therapeutics and Clinical Studies and Pharmacology Clinic.

• Biological Evaluation

The program aims to train students at all levels of biological assessment, starting with in silico studies, followed by enzymatic studies, going through cell culture to animal models. In fact, this is still a big gap in preclinical research on bioactive molecules, for the development of the pharmaceutical and medication sector, since most groups work in a decentralized way in an isolate and test or chemical and biology.

• Computational Chemistry

Enable students in all areas of Computational Modeling and Simulation, starting with the methods of molecular mechanics and quantum mechanics coupled with molecular structure optimization techniques, molecular and statistical docking, which can be used in determining the relationship between structure-activity / property and selection of bioactive molecules. The molecular dynamics methods (QM / MM) will be used in studies of the mechanism of enzymatic reactions and bioinformatics.

• ADMETox studies

The studies of the molecular parameters that regulate the properties of ADMETox (Absorption, Distribution, Metabolism, Excretion and Toxicity), related to efficacy and clinical safety will be evaluated using experimental and computational methods, emphasizing the ability to use these values ​​in the construction of pharmacokinetic models and toxicological.


Research lines:


Computational Modeling and Simulation

The objectives of this research line are the study of Structure and Activity or Property of Bioactive Molecules; Study and Selection of Bioactive Molecules; Study of the Molecular Mechanism of Enzymatic Reactions. In this research line the methods of molecular modeling, semi-empirical, ab initio (Hartree-Fock) and DFT (functional density theory) are used in the studies of the Structure and Activity or Property of Bioactive Molecules relationship. These methods, together with the molecular docking methods and statistical methods will be used in the Study and Selection of Bioactive Molecules. The studies are complemented by modern methods of molecular dynamics (QM / MM).


Synthesis and Modifications of Bioactive Molecules

The researchers of this line have demonstrated great experience in the Synthesis of new Anti-inflammatory, Anticancerigenic, Antimicrobial and Antiparasitic Agents. Molecular planning is accompanied by methods based on bioisosterism, modifications of Bioactive Molecules and natural products, through reactions of classic syntheses, such as: acylation, alkylation, halogenation, synthesis of analogues, homologues and regioisomers, association, addition and molecular simplification, regioisomeric substitution, conformational restriction, extension and contraction of carbon chains and allocation and removal of aromatic and aliphatic rings. In fact, the techniques used were applied with great success in the preparation of some bioactive molecules already patented by researchers that make up the proposal.


Pharmacology and Cellular and Molecular Toxicology

The objectives of this line are the research using Enzyme Assays and Drug-Receptor Interaction; Cellular Assays and Selection of Neuroprotective, Anticancer and Vasodilator Bioactive Molecules; Inflammatory and Oxidative Stress Markers; Biochemical parameters in the toxicity of bioactive molecules and xenobiotics; Cellular, Molecular and Metabolic Changes Induced by Bioactive Molecules; Cellular, Molecular and Clinical Markers in Microbial and Parasitic Infections.


Therapeutic Innovation

The main objectives of this line are the Therapeutic Repositioning of Drugs and Medicines; Amazonian Foods in Therapeutics; Clinical Studies and Clinical Pharmacology. This line seeks to train human resources focused on scientific development and technological innovation in Medicinal Chemistry and Molecular Modeling, since the advances in Science, Technology and Innovation (CT&I) are related to the increase in the expectation and quality of life of humanity, the development and wealth of nations, and are being treated as state policies.


Expected results

Production, Products and Processes

Our focus is also on the generation of pharmaceutical products and processes applied to human health, also aiming at establishing favorable conditions for the implantation of companies in the chemical and pharmaceutical sector.