Antiparasitic Veterinary Drugs—In Silico Studies of Membrane Permeability, Distribution in the Environment, Human Oral Absorption and Transport Across the Blood–Brain Barrier
Anna W. Sobańska, Andrzej M. Sobański, Elżbieta Brzezińska
TL;DR
This study uses computer models to assess how veterinary antiparasitic drugs move through the environment and the human body, including their potential to enter the brain.
Contribution
The study introduces novel in silico models to predict the environmental and biological behavior of antiparasitic drugs.
Findings
Most drugs are slightly mobile in soil and unlikely to bioaccumulate in fish.
Many drugs may be absorbed in the human gastrointestinal tract.
Some drugs have high potential to cross the blood–brain barrier.
Abstract
The present study examined the safety of 86 veterinary antiparasitic drugs in mammals based on their mobility in the soil–water compartment, bioconcentration factor in fish, and blood–brain barrier permeability. An in silico analysis was performed based on biomembrane permeability descriptors, using novel multiple linear regression, boosted tree, and artificial neural network models. Additionally, intestinal absorption in humans was predicted quantitatively using pkCSM software and qualitatively using SwissADME. It was established that the majority of studied drugs are at least slightly mobile in soil, are unlikely to bioaccumulate in fish, and may be absorbed from the human gastro-intestinal tract; in addition, some of them have high potential to enter the mammalian brain.
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Taxonomy
TopicsDrug Transport and Resistance Mechanisms · Animal testing and alternatives · Helminth infection and control