2026-07-10T16:34:00Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/76252023-04-21T07:29:45Zcom_10259_3924com_10259_5086com_10259_2604col_10259_3925

Scorciapino, Mariano Andrea Picci, Giacomo Quesada Pato, Roberto Lippolis, Vito Caltagirone, Claudia Anion receptors Anion recognition Chloride transport Dipicolineamide Lipid vesicles Squaramide Supramolecular medicinal chemistry Synthetic transporters Variable time-step Water to lipid partition Impressive work has been completed in recent decades on the transmembrane anion transport capability of small synthetic transporters from many different structural classes. However, very few predicting models have been proposed for the fast screening of compound libraries before spending time and resources on the laboratory bench for their synthesis. In this work, a new approach is presented which aims at describing the transport process by taking all the steps into explicit consideration, and includes all possible experiment-derived parameters. The algorithm is able to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transport ability of the synthetic transporters following a non-electrogenic uniport mechanism. While keeping calculation time affordable, the final goal is the curve-fitting of real experimental data—so, to obtain both an analysis and a predictive tool. The role and the relative weight of the different parameters is discussed and the agreement with the literature is shown by using the simulations of a virtual benchmark case. The fitting of real experimental curves is also shown for two transporters of different structural type. 2023-03-30 2023-03-30 2022-03 info:eu-repo/semantics/article http://hdl.handle.net/10259/7625 10.3390/membranes12030292 2077-0375 eng Membranes. 2022, V. 12, n. 3, 292 https://doi.org/10.3390/membranes12030292 info:eu-repo/grantAgreement/MIUR/PRIN 2017/2017EKCS35/IT/ http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Atribución 4.0 Internacional MDPI