A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca2+ Channels

To establish a computer model for evaluating the binding affinity of phenylalkylamines (PAAs) to T-type Ca2+ 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 d...

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Published inPharmaceuticals (Basel, Switzerland) Vol. 14; no. 2; p. 141
Main Authors Lu, You, Li, Ming
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 10.02.2021
MDPI
Subjects
Amino acids
Binding sites
computer-aid drug design
homology modeling
L-type calcium channel
T-type calcium channel blocker
virtual drug screening
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Summary:To establish a computer model for evaluating the binding affinity of phenylalkylamines (PAAs) to T-type Ca2+ 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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ISSN:1424-8247
1424-8247
DOI:10.3390/ph14020141