Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems

Joanna       Kisała; Kinga    I.    Hęclik; Krzysztof       Pogocki; Dariusz       Pogocki

Abstract

The blood-brain barrier (BBB) is a complex system controlling two-way substances traffic between circulatory (cardiovascular) system and central nervous system (CNS). It is almost perfectly crafted to regulate brain homeostasis and to permit selective transport of molecules that are essential for brain function. For potential drug candidates, the CNSoriented neuropharmaceuticals as well as for those of primary targets in the periphery, the extent to which a substance in the circulation gains access to the CNS seems crucial. With the advent of nanopharmacology, the problem of the BBB permeability for drug nano-carriers gains new significance. Compared to some other fields of medicinal chemistry, the computational science of nano-delivery is still premature to offer the black-box type solutions, especially for the BBB-case. However, even its enormous complexity can spell out the physical principles, and as such subjected to computation. The basic understanding of various physicochemical parameters describing the brain uptake is required to take advantage of their usage for the BBB-nano delivery. This mini-review provides a sketchy introduction of essential concepts allowing application of computational simulation to the BBB-nano delivery design.

Keywords: Biological membrane, blood-brain barrier, brain delivery, computational, nanocarriers, neuropharmaceuticals.

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Current Medicinal Chemistry

Title:Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems

Volume: 25 Issue: 42

Author(s): Joanna Kisała, Kinga I. Hęclik, Krzysztof Pogocki and Dariusz Pogocki*

Affiliation:

Chair of Medicinal Chemistry and Nanomaterials, Faculty of Biotechnology, University of Rzeszow, Pigonia 1, 35-959 Rzeszow,Poland

Keywords: Biological membrane, blood-brain barrier, brain delivery, computational, nanocarriers, neuropharmaceuticals.

Abstract: The blood-brain barrier (BBB) is a complex system controlling two-way substances traffic between circulatory (cardiovascular) system and central nervous system (CNS). It is almost perfectly crafted to regulate brain homeostasis and to permit selective transport of molecules that are essential for brain function. For potential drug candidates, the CNSoriented neuropharmaceuticals as well as for those of primary targets in the periphery, the extent to which a substance in the circulation gains access to the CNS seems crucial. With the advent of nanopharmacology, the problem of the BBB permeability for drug nano-carriers gains new significance. Compared to some other fields of medicinal chemistry, the computational science of nano-delivery is still premature to offer the black-box type solutions, especially for the BBB-case. However, even its enormous complexity can spell out the physical principles, and as such subjected to computation. The basic understanding of various physicochemical parameters describing the brain uptake is required to take advantage of their usage for the BBB-nano delivery. This mini-review provides a sketchy introduction of essential concepts allowing application of computational simulation to the BBB-nano delivery design.

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Kisała Joanna , Hęclik I. Kinga , Pogocki Krzysztof and Pogocki Dariusz *, Essentials and Perspectives of Computational Modelling Assistance for CNS-oriented Nanoparticle-based Drug Delivery Systems, Current Medicinal Chemistry 2018; 25 (42) . https://dx.doi.org/10.2174/0929867325666180517095742

DOI https://dx.doi.org/10.2174/0929867325666180517095742	Print ISSN 0929-8673
Publisher Name Bentham Science Publisher	Online ISSN 1875-533X

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