In silico evaluation of pharmacokinetic properties of antileukemic compounds published by scientific journals
DOI:
https://doi.org/10.17696/2318-3691.30.1.2023.172Keywords:
Antineoplastic Agents. Pharmacologic Actions. Computer Simulation. Chemical Actions and Uses.Abstract
Introduction: The development of new anticancer drugs comprises hard-working steps of in vitro testing; evaluation of pharmacokinetic properties and in vivo testing. The use of in silico tools, i.e. by computer simulation, can save considerable time and effort in anticancer drug development, allowing a higher probability of clinical success. Objective: To evaluate, in silico, the pharmacokinetic properties (ADMET) of compounds with antileukemic potential published in the scientific literature. Methods: A literature search was conducted on SciELO, PubMed and Virtual Health Library (VHL) databases. Eleven publications (12 molecules) and Etoposide (control) were listed for analysis of pharmacokinetic parameters using the pkCSM software. The results obtained were analyzed by assigning weights according to scores of the different parameters evaluated by pkCSM. Results: The compounds with the best profile were TC1 (Ortho-Qinone derivatives) and DHA (Dihydroartemisinin), showing better pharmacokinetic properties than Etoposide; a drug already used in cancer treatment. However, such compounds still exhibit important undesirable pharmacokinetic characteristics such as solubility and toxicity. Conclusion: Evaluating the pharmacokinetic properties (ADMET) of the compounds under study shows the importance of screening analyses of molecules as well as their bioactive derivatives as an initial step in the search for new drugs. In silico assessments performed before and during in vitro assays can save resources and time in the search for new drugs.
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