2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (455-458)
АУТОР(И) / AUTHOR(S): Marina D. Kostić, Jovana S. Marjanović, Sven Mangelinckx, Vera M. Divac
Е-АДРЕСА / E-MAIL: marinak@uni.kg.ac.rs
DOI: 10.46793/ICCBI23.455K
САЖЕТАК / ABSTRACT:
Herein we present the results of in silico determination of Drug-Likeness, Pharmacokinetic and other ADME properties of 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid as an example constrained γ-amino dicarboxylic acid. The results of in silico screening of drug-likeness, pharmacokinetic and other ADME (absorption, distribution, metabolism and elimination) properties of 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid have revealed that this compound is not able to cross the blood-brain barrier, but it shows good solubility and gastrointestinal absorption. The possible target screening has indicated the family C G protein-coupled receptors as the most probable physiological targets. More specifically, the 2-(aminomethyl)cyclopropane-1,1-dicarboxylic acid has the highest structural similarity with the known compounds that act on metabotropic glutamate receptor, excitatory amino acid transporter and betaine transporter. Taking all the above into consideration, it can be concluded that our investigated compound could be considered as a candidate molecule for further structural transformations that could enable better pharmacological performance and physiochemical properties.
КЉУЧНЕ РЕЧИ / KEYWORDS:
amino acids; ADMET; pharmacology
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