2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (657-661)
АУТОР(И) / AUTHOR(S): Bešlo Drago, Agić Dejan, Rastija Vesna, Karnaš Maja, Šubarić Domagoj, Lučić Bono
Е-АДРЕСА / E-MAIL: dbeslo@fazos.hr
DOI: 10.46793/ICCBI23.657D
САЖЕТАК / ABSTRACT:
Pharmacokinetics of drugs involves the study of the drug’s path through the body, from its introduction to its final excretion from the body (Absorption, Distribution, Metabolism, and Excretion (ADME)). The basis of pharmacokinetic tests provides insight into the behavior of the tested substance after it is introduced into the body. They include consideration of the physicochemical properties of the medicinal substance, as well as its biopharmaceutical properties. Experimental measurements are often demanding and take a long time to conclude the continuation of further research, whether it is a natural or synthesized substance that could be used as a medicine. In silico testing is resorted to because of the high cost of experimental testing. That is why today more and more research is done theoretically using different chemoinformatics tools. Using the results obtained theoretically or in silico related to key parameters such as solubility, degree of dissociation, and binding to plasma proteins, it is possible to successfully predict the fate of the drug in the body, i.e., its bioavailability. There is a large number of software that are free to obtain the desired information about solubility, metabolism, distribution, and excretion from the organism. In this work, we decided to examine the solubility and lipophilicity of coumarin with three chemoinformatics tools.
КЉУЧНЕ РЕЧИ / KEYWORDS:
chemoinformatics tool, ADME, log P, log S, enzymes
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