RT info:eu-repo/semantics/article
T1 A Simulation Model for the Non-Electrogenic Uniport Carrier-Assisted Transport of Ions across Lipid Membranes
A1 Scorciapino, Mariano Andrea
A1 Picci, Giacomo
A1 Quesada Pato, Roberto
A1 Lippolis, Vito
A1 Caltagirone, Claudia
K1 Anion receptors
K1 Anion recognition
K1 Chloride transport
K1 Dipicolineamide
K1 Lipid vesicles
K1 Squaramide
K1 Supramolecular medicinal chemistry
K1 Synthetic transporters
K1 Variable time-step
K1 Water to lipid partition
K1 Química orgánica
K1 Chemistry, Organic
AB Impressive work has been completed in recent decades on the transmembrane aniontransport 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 beforespending time and resources on the laboratory bench for their synthesis. In this work, a newapproach is presented which aims at describing the transport process by taking all the steps intoexplicit consideration, and includes all possible experiment-derived parameters. The algorithm isable to simulate the macroscopic experiments performed with lipid vesicles to assess the ion-transportability of the synthetic transporters following a non-electrogenic uniport mechanism. While keepingcalculation time affordable, the final goal is the curve-fitting of real experimental data—so, to obtainboth an analysis and a predictive tool. The role and the relative weight of the different parametersis discussed and the agreement with the literature is shown by using the simulations of a virtualbenchmark case. The fitting of real experimental curves is also shown for two transporters of differentstructural type.
PB MDPI
YR 2022
FD 2022-03
LK http://hdl.handle.net/10259/7625
UL http://hdl.handle.net/10259/7625
LA eng
NO This research was funded by the University of Cagliari (FIR 2020). Financial support from MIUR (PRIN 2017 project 2017EKCS35), Fondazione di Sardegna (FdS Progetti Biennali di Ateneo, annualità 2018 and 2020) is also gratefully acknowledged.
DS Repositorio Institucional de la Universidad de Burgos
RD 19-abr-2024