Document Type

Article

Article Version

Post-print

Publication Date

1-2024

Abstract

LAT1 (SLC7A5) is a membrane transporter that permits the uptake of essential amino acids, metabolites, and drugs into the cell, and is found to be overexpressed in a broad range of cancers and neurological disorders. It has been hypothesized that LAT1 transporters tend to share a general mechanism of action—alternative access transport. Nevertheless, little information is available on the real-time permeability of metabolites and drugs through LAT1 in the presence of graphene or the endothelial cell membrane. This work analyzed the interactions at the interface of LAT1 and a neurological drug, gabapentin, comparing graphene and membrane as substrates for LAT1. RMSD analysis on the molecular dynamics trajectories indicated that both graphene and membrane systems effectively allowed LAT1 to adsorb and stabilize gabapentin. However, from energetics, secondary structure analysis, and interfacial water molecules, graphene is found to be more suitable to act as a scaffold for in vitro analysis of LAT1.

Comments

© 2023 Elsevier B.V. All rights reserved.

This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/

Publication Title

Computational and Theoretical Chemistry

Published Citation

Chibuko, C., Mehta, T., Macwan, I. Permeation of Gabapentin through LAT1: A Comparative Study between Graphene and Cell Membrane. Comput. Theor. Chem. 2024, 1231, 114439 (2024). https://doi.org/10.1016/j.comptc.2023.114439

DOI

10.1016/j.comptc.2023.114439

Peer Reviewed

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