What is it about?

Whenever a drug is administered it travels throughout the body and gets accumulated in some non-intended organs. Using a delivery agent prevents accumulation of a drug reducing secondary effects and optimizing dosages. Instead of synthesizing and testing our molecules we have performed high-quality simulations and calculations to select the best candidates for delivering a commercial drug used against Leukaemia.

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Why is it important?

In the current search for sustainable processes, computational chemistry can help reducing costs by searching for optimal molecules before they are even synthesized in the laboratory. Our present study has pointed towards the optimal molecules for delivering two drugs used in Leukaemia, which in turn would help optimizing dosages, reducing treatment costs and reducing side effects such as cardiotoxicity.


We are now in search for an experimental team that can help us bring these molecules to the lab workbench so we can then test them in vitro and in vivo for the development of a commercial formulation which uses our drug delivery agents.

Dr Joaquin Barroso-Flores
Universidad Nacional Autonoma de Mexico

Read the Original

This page is a summary of: A mixed DFT-MD methodology for thein silicodevelopment of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and Sorafenib, Journal of Computational Chemistry, December 2015, Wiley, DOI: 10.1002/jcc.24281.
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