Pore-level Quantitative Structure-Activity Relationship (QSAR) for Water Permeation Rate in Aquaporins
Abstract
Aquaporins (AQPs) and aquaglyceroporins (AQGPs) play a crucial role in regulating water transport and solute selectivity across biological membranes. Besides their biological relevance, AQPs have at-tracted growing interest as models for the design of next-generation biomimetic membranes for water filtration. In this work, we present a pore-level Quantitative Structure-Activity Relationship (QSAR) approach that relates structural and physicochemical pore descriptors with experimentally reported water permeation rates across a set of AQ(G)Ps with high-resolution 3D structures. This data-driven methodology, presented here as a proof of concept, introduces a multi-feature framework for determining pore descriptors associated with water transport efficiency in AQ(G)Ps. Applied to two compiled permeation rate datasets, this framework recapitulates determinants previously reported in single-feature studies, while also highlighting additional pore descriptors that emerge as relevant in a multi-variable context. The insights gained through this approach may, in perspective, contribute to advancing the rational design of AQP-based filtration devices and to deepening the molecular understanding of the function of these valuable macromolecules in health and disease.
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Cite
@article{arxiv.2410.14355,
title = {Pore-level Quantitative Structure-Activity Relationship (QSAR) for Water Permeation Rate in Aquaporins},
author = {Juan José Galano-Frutos and Luca Bergamasco and Paolo Vigo and Matteo Morciano and Matteo Fasano and Davide Pirolli and Eliodoro Chiavazzo and Maria Cristina de Rosa},
journal= {arXiv preprint arXiv:2410.14355},
year = {2026}
}