Celebrating 20 Years of NEQUIMED

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May 172025
 

SancaMedChem Celebrates 20 Years of NEQUIMED
Medicinal and Biological Chemistry Group
São Carlos Chemistry Institute of the University of São Paulo

SancaMedChem Celebrates 20 Years of NEQUIMED/IQSC/USP
Monday, June 2 · 09:30 – 17:30
Time zone: America/Sao_Paulo
How to join Google Meet
Video call link: https://meet.google.com/rcg-vahz-eek

The Medicinal and Biological Chemistry Group, Institute of Chemistry of São Carlos, University of São Paulo

In 2025, the Medicinal and Biological Chemistry Group (NEQUIMED) proudly celebrates two decades of scientific excellence, innovation, and collaboration at the Institute of Chemistry of São Carlos (IQSC-USP). Established in 2005, NEQUIMED has become a leading research hub in Latin America, bridging chemistry and biology to discover and optimize bioactive molecules with therapeutic potential. Over the past 20 years, the group has made significant contributions to drug discovery against neglected tropical diseases, cancer, and infectious diseases, integrating cutting-edge approaches in medicinal chemistry, molecular modeling, synthetic chemistry, and chemical biology. NEQUIMED has also played a crucial role in training a new generation of scientists, fostering international partnerships, and advancing translational research. This milestone is a testament to the group’s enduring commitment to scientific rigor, societal impact, and academic excellence. As we look ahead, NEQUIMED remains dedicated to pushing the boundaries of molecular innovation to address urgent health challenges and to inspire the future of medicinal chemistry in Brazil and beyond.

Agenda for the First Edition

 

  02 de Junho
09:30 – 10:00 Opening Ceremony

Twenty years of NEQUIMED

Prof. Dr. Carlos Montanari

Founder and Coordinator of NEQUIMED/IQSC/USP
1. 10:00 – 10:40

2. 10:40 – 11:20

3. 11:20 – 12:00

 1. Crystallography of macromolecules: structural biology from the perspective of X-rays

Dr. William B. Fernandes

2. Hydrogen bond donor-acceptor asymmetries in drug design

Dr. Peter Kenny

3. Evaluation of the protonation state of the catalytic Cys25 of cruzain as a target for Chagas disease

Prof. Dr. Jerônimo Lameira 
12:00  – 13:30 Almoço
4. 14:00 – 14:40

5. 14:40 – 15:20

6. 15:20 – 16:00

 4. Investigating the Lack of Translation from Cruzain Inhibition to Trypanosoma cruzi Activity with Machine Learning and Chemical Space Analyses

M.Sci. Rafael Lameiro

5. Challenges of heterologous protein production in E. coli

Profa. Dra.  Fernanda Canduri

6. Novel Chemical Entities Targeting Cysteine Proteases

Luiz Fernando B. Da Silva
16:00 – 17:30 In-person get-together by membership

 

 

Apoferritin encapsulation of cysteine protease inhibitors for cathepsin L inhibition in cancer cells

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Dec 042019
 

Olá,

O artigo do Júnior acaba de aparecer como HOT articles no RSC Advances:

Graphical abstract: Apoferritin encapsulation of cysteine protease inhibitors for cathepsin L inhibition in cancer cells

José C. Quilles Junior, Fernanda dos Reis Rocho Carlos, A. Montanari, Andrei Leitão, Viviane W. Mignone, Maria Augusta Arruda, Lyudmila Turyanska and Tracey D. Bradshaw

Novel apoferritin encapsulated cysteine protease inhibitors are developed with enhanced and selective uptake by cancer cells, and sustained pH-induced release of the agent. The persistent inhibition of cathepsin L is demonstrated in vitro.

From the themed collection: RSC Advances HOT Article Collection
The article was first published on 11 Nov 2019
RSC Adv., 2019,9, 36699-36706
https://doi.org/10.1039/C9RA07161J

Obrigado à CAPES/Drug Discovery pelo apoio.

Obrigado também à FAPESP que possibilitou a síntese dos compostos estudados.

New trypanocidal agents identified

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Jan 122019
 

NEQUIMED/IQSC/USP, in partnership with groups specialized in parasitology of Trypanosoma cruzi, the agent that causes Chagas disease, identifies new drug candidates for the treatment of this disease. One of the key steps in the drug pipeline at this stage of the process is the scaling-up of the synthesis for the production of the desired grams-scale products. In vivo assays are now essential for the evaluation of potency and early toxicity, with consequent determination of dosage. Synthetic chemists eager to contribute to synthetic medical chemistry with scaled-up and improved reaction yields are welcome to join our group. Interested parties should send a message through our contacts.

The chemical space synthesis

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Oct 072017
 

It is not enough to do indiscriminate synthesis of new chemicals to find new drugs. For example, at the time of combinatorial chemistry, a myriad of chemicals could (and can) be synthesized. However, most of the time, without the necessary drug-like characteristics.  The main reason for this is the lack of properties adjusted to the desired chemical space such as molecular mass (MM), lipophilia (as logP) and polar surface area (PSA). An extra problem concerns the search for substances free from stereogenic centers which, if neglected, may well lose the natural cunning of the L world. Of course, there are recognized exceptions.

Considering that chemical space can be the universe (see here), it is better to think appropriately how to construct it using, for example, our strategy in molecular planning based on hypotheses (see here and here). In our hypotheses, however, there are some difficult syntheses to do. Perhaps, however, that is why we are taking off to a space of success. Stairway to success is leaning and requires an efficient cycle of plan-synthesize-test-analyze-plan! Repeat the cycle. Then, subnanomolar inhibitors of cysteine ​​proteases appear and some of them kill Trypanosoma cruzi.

Although we are focused on the druggable chemical space, we are attentive to its neighbors.

Drug Discovery and Development

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Mar 232017
 
  1. Current status of NEQUIMED/IQSC/USP: Optimization of Drug Candidates (SAR).
    2. Objective: Pre-Clinical Phase Candidate

Graphical display:

Data Science comes to NEQUIMED/IQSC/USP

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Jan 262017
 

The NEQUIMED/IQSC/USP implements an early vocation initiated by one of its members (A neural network analysis for antileishmaniasis compounds). A new strategy that can help in the process of discovering new drug candidates: Machine Learning in systems that mimic the human brain and allow access to huge amounts of data.

It is an innovative computational strategy that quickly and efficiently “teaches” computers to find new, successful bioactive chemicals in a way that supersedes current computer-based methods.

Machine learning encompasses many types of algorithms-including decision trees, nearest neighbors (but mostly see k-medoids), and neural networks that “learn” from training datasets and then make predictions of the real world using test and validation collections. Deep learning is a sophisticated type of multi-layered neural network that optimizes responses. These layers are composed of nodes (which mimic the neurons of the human brain) and are fired in the presence of stimuli.

Along with neural networks, NEQUIMED/IQSC/USP also employs two other techniques of machine learning, namely random forests (RF) and support vector machine (SVM).

Taken together, the high level of abstraction of the data has allowed to identify new inhibitors of cysteine ​​proteases of interest for different disease models that use these proteins enzymes as markers.