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Exploring the medicinal chemical space of aromatics with highly selective synthetic tools

Abstract

New techniques that combine artificial intelligence and robotics are increasingly impacting the Organic Synthesis and, consequently, the Medicinal Chemistry, especially with regard to the implementation of new synthetic approaches and process automation for the preparation of innovative libraries of drug candidates. These new technologies have created great opportunities for the use of methodologies little explored by Medicinal Chemists, especially for those that involve special reaction conditions, but that can be highly selective and compatible with reactors that operate in continuous flow, such as those based on organometallic reagents. In this project, we intend to develop methodologies for the preparation of functionalized aromatic and heterocyclic compounds that are highly chemoselective and regioselective and that can contribute to a better exploration of the medicinal chemical space in the drug discovery and development processes. In order to better understand, rationalize and plan regioselective functionalization reactions, computational chemistry tools will be used in the structural evaluation of synthetic targets. Furthermore, in order to combine synthetic developments with the synthesis of new potentially bioactive compounds, some structural planning strategies will be applied both for the identification of drug candidates and in the structural manipulation of prototypes, aiming at the optimization of biological activity. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
ARTUR DE LARA LIMA VAZ; JOÃO LUIS CALLEGARI LOPES; GIULIANO CESAR CLOSOSKI. Continuous flow Aza-Michael reaction for preparing the fast-acting synthetic opioid drug Remifentanil. Brazilian Journal of Pharmaceutical Sciences, v. 59, . (22/05327-7, 16/12718-1)

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