A New Computer Model for Evaluating the Selective Binding Affinity of Phenylalkylamines to T-Type Ca2+ Channels
You Lü, Ming Li
Abstract
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.
Topics & Concepts
Homology modelingBinding siteCalcium channelComputational biologyPharmacologyMedicineNeuroscienceChemistryBiologyInternal medicineCalciumBiochemistryEnzymeAnalytical Chemistry and ChromatographyIon channel regulation and functionCholinesterase and Neurodegenerative Diseases