Communications of the ACM
Computer Simulations Show How Drugs Enter the Blood
Using computer modelling and a lot of supercomputer power, Riniker and her colleagues were able to elucidate how cyclic peptides similar to cyclosporine cross a membrane.
Credit: montage/Adobe Stock
Chemists and pharmaceutical scientists at ETH Zurich in Switzerland and Swiss drugmaker Novartis ran simulations on a supercomputer to gain insights into cyclic peptides' mechanism for penetrating cell membranes.
Said ETH Zurich's Sereina Riniker, "Only modeling allows us such detailed, high-resolution insights, as there are no experiments that would let us observe an individual molecule crossing a membrane."
The simulations revealed the peptide anchors itself to the membrane's surface, then reconfigures its three-dimensional shape before penetrating the membrane.
"The more we know about this mechanism and the properties a molecule must have, the earlier and more effectively researchers can take this into account when developing new drugs," according to Riniker.
From ETH Zurich (Switzerland)
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Abstracts Copyright © 2023 SmithBucklin, Washington, D.C., USA
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