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Experimental and in silico evaluation of Druglike properties of Au(I) metal complexes based on 5 Lipinski rules

Grant number: 20/11727-2
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): January 01, 2021
Effective date (End): December 31, 2022
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Inorganic Chemistry
Principal researcher:Camilla Abbehausen
Grantee:Gustavo Clauss Rodrigues
Home Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil

Abstract

Drug-like properties are molecular properties that can be used as qualitative parameters to define if a compound has the potential to be a drug. Among the properties, we can mention lipophilicity, interaction with biomolecules, the number of polar chemical groups, or able to engage in hydrogen bonding. Metallodrugs are molecules that possess at least one metal in the chemical structure and present a proven pharmacological application. In the case of metallodrugs, in addition to the mentioned parameters, others are relevant due to the characteristic reactivity of coordination compounds as electron transfer and ligand substitution reactions.Our research group has been studying coordination compounds and organometallic chemistry for the antitumor, antibacterial, and more recently, anti leishmaniasis. In this project, we propose the study of drug-like properties of Au(I) complexes by measuring the ligand substitution kinetics with solvents and biomolecules using NMR techniques. Also, measuring the lipophilicity (log P) and pH stability by potentiometric titration. The results are going to be combined with simulation using DFT and TD-DFT. The data would contribute significantly to interpret the in vitro activity in cells obtained by the research group, some of them already published and other under evaluation.

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