Computational models for predicting drug transport mediated by P-glycoprotein
| Autor: | Erić Slavica, Kalinić Marko |
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| Jazyk: | srbština |
| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Arhiv za farmaciju, Vol 65, Iss 2, Pp 89-114 (2015) |
| Druh dokumentu: | article |
| ISSN: | 0004-1963 2217-8767 |
| DOI: | 10.5937/arhfarm1502089E |
| Popis: | P-glycoprotein (Pgp) is a transmembrane transporter which can, by transporting structurally diverse compounds, influence the absorption, distribution and efficacy of a number of drugs. Pgp overexpression in cells is a major contributing factor to the development of drug resistance. For these reasons, potential for compound efflux by Pgp should be assessed early on in the drug discovery process, preferably even prior to compound synthesis. To meet this demand, numerous computational models have been developed during the past decade, capable of predicting Pgp-mediated transport based solely on chemical structures. This paper summarizes the various approaches that have been used for model development, discusses their advantages and disadvantages and focuses on key factors that influence model reliability. The promiscuous nature of the transport can be seen as a major challenge for most computational chemistry methods. Nevertheless, the attained level of accuracy of literature models suggests that they can be useful in the drug discovery setting. Greater availability of experimental data and integration of predictions made by different modeling methods has the potential to further improve the reliability of computational predictions. |
| Databáze: | Directory of Open Access Journals |
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