Computational chemistry has gained prominence in the industry due to technological advances and the encouragement of the use of alternative methods, replacing the use of animals. Despite being an innovation that has been present for over 50 years, acceptance by regulatory agencies is still slow, especially in Brazil.
Factors Contributing to Slow Development:
- High Computational Cost: Carrying out complex calculations, such as Molecular Dynamics, requires intensive data processing. This consequently implies the need for advanced computing infrastructure, which increases costs.
- Need for Validation and Proof of Equivalence: Computational methods need to be validated to ensure that they are substitutes or complementary to in vitro and in vivo experimental methods. Thus, this requires detailed and robust comparative studies.
- Resistance from Brazilian Regulatory Agencies: Traditionalism in the Brazilian pharmaceutical industry contributes to resistance to adopting new methods. Furthermore, regulatory agencies offer few incentives for establishing computational chemistry as an alternative.
- Adaptation to RENAMA Requirements: The National Network of Alternative Methods (RENAMA) is responsible for making alternative methods official. Therefore, adapting to your procedural requirements can be a challenge for implementing new computational methods.
Future perspectives:
Despite these barriers, there are signs of positive change in the Brazilian scenario. Especially with initiatives from the National Health Surveillance Agency (ANVISA), it is therefore expected that computational chemistry will be increasingly used in industry. This will contribute significantly to reducing the use of animals in areas such as the development of medicines and agricultural pesticides.
Importance and Applications of Computational Chemistry
Computational chemistry offers several advantages:
- Cost and Time Reduction: Computational simulations can significantly reduce the costs and time of developing new compounds, compared to traditional experimental methods.
- Precision and Efficiency: Methods such as Molecular Dynamics and Ab initio composite methodologies allow a detailed understanding of molecular mechanisms, helping in the rational design of drugs.
- Ethical Alternative: Reducing the use of animals in research is a growing ethical demand, and computational chemistry offers a viable solution to meet this need.
Conclusion
The use of computational chemistry in the Brazilian pharmaceutical industry still faces significant challenges, such as high computational cost and regulatory resistance. However, as technology advances and acceptance by regulatory agencies increases, these methods are expected to become more prevalent. This will not only boost scientific innovation in Brazil, but will also promote more ethical and sustainable practices in the development of new products.
For more information, see:
- Raupp, D., Serrano, A., & Martins, T. L. C. (2013). A evolução da química computacional e sua contribuição para a educação em Química. Revista Liberato, 9(12), 13–22.
- Métodos alternativos ao uso de animais em pesquisa reconhecidos no Brasil (ABDI).
- Patel, P., Melin, T. R. L., North, S. C., & Wilson, A. K. (2021). Ab initio composite methodologies: Their significance for the chemistry community. Annual Reports in Computational Chemistry, 17, 113-161.
