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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2410.14355 |
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| _version_ | 1866912910660337664 |
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| author | Galano-Frutos, Juan José Bergamasco, Luca Vigo, Paolo Morciano, Matteo Fasano, Matteo Pirolli, Davide Chiavazzo, Eliodoro de Rosa, Maria Cristina |
| author_facet | Galano-Frutos, Juan José Bergamasco, Luca Vigo, Paolo Morciano, Matteo Fasano, Matteo Pirolli, Davide Chiavazzo, Eliodoro de Rosa, Maria Cristina |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_14355 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Pore-level Quantitative Structure-Activity Relationship (QSAR) for Water Permeation Rate in Aquaporins Galano-Frutos, Juan José Bergamasco, Luca Vigo, Paolo Morciano, Matteo Fasano, Matteo Pirolli, Davide Chiavazzo, Eliodoro de Rosa, Maria Cristina Biomolecules 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. |
| title | Pore-level Quantitative Structure-Activity Relationship (QSAR) for Water Permeation Rate in Aquaporins |
| topic | Biomolecules |
| url | https://arxiv.org/abs/2410.14355 |