A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels

To establish a computer model for evaluating the binding affinity of phenylalkylamines (PAAs) to T-type Ca(2+) channels (TCCs), we created new homology models for both TCCs and a L-type calcium channel (LCC). We found that PAAs have a high affinity for domains I and IV of TCCs and a low affinity for...

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Detalles Bibliográficos
Autores principales: Lu, You, Li, Ming
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7916697/
https://www.ncbi.nlm.nih.gov/pubmed/33578931
http://dx.doi.org/10.3390/ph14020141
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author Lu, You
Li, Ming
author_facet Lu, You
Li, Ming
author_sort Lu, You
collection PubMed
description To establish a computer model for evaluating the binding affinity of phenylalkylamines (PAAs) to T-type Ca(2+) channels (TCCs), we created new homology models for both TCCs and a L-type calcium channel (LCC). We found that PAAs have a high affinity for domains I and IV of TCCs and a low affinity for domains III and IV of the LCC. Therefore, they should be considered as favorable candidates for TCC blockers. The new homology models were validated with some commonly recognized TCC blockers that are well characterized. Additionally, examples of the TCC blockers created were also evaluated using these models.
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spelling pubmed-79166972021-03-01 A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels Lu, You Li, Ming Pharmaceuticals (Basel) Article To establish a computer model for evaluating the binding affinity of phenylalkylamines (PAAs) to T-type Ca(2+) channels (TCCs), we created new homology models for both TCCs and a L-type calcium channel (LCC). We found that PAAs have a high affinity for domains I and IV of TCCs and a low affinity for domains III and IV of the LCC. Therefore, they should be considered as favorable candidates for TCC blockers. The new homology models were validated with some commonly recognized TCC blockers that are well characterized. Additionally, examples of the TCC blockers created were also evaluated using these models. MDPI 2021-02-10 /pmc/articles/PMC7916697/ /pubmed/33578931 http://dx.doi.org/10.3390/ph14020141 Text en © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Lu, You
Li, Ming
A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels
title A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels
title_full A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels
title_fullStr A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels
title_full_unstemmed A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels
title_short A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca(2+) Channels
title_sort new computer model for evaluating the selective binding affinity of phenylalkylamines to t-type ca(2+) channels
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7916697/
https://www.ncbi.nlm.nih.gov/pubmed/33578931
http://dx.doi.org/10.3390/ph14020141
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