Lu You, Li Ming
Center for Aging, School of Medicine, Tulane University, New Orleans, LA 70112, USA.
Department of Physiology, School of Medicine, Tulane University, New Orleans, LA 70112, USA.
Pharmaceuticals (Basel). 2021 Feb 10;14(2):141. doi: 10.3390/ph14020141.
To establish a computer model for evaluating the binding affinity of phenylalkylamines (PAAs) to T-type Ca 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.
为建立一个用于评估苯烷基胺（PAAs）与T型钙通道（TCCs）结合亲和力的计算机模型，我们创建了TCCs和L型钙通道（LCC）的新同源模型。我们发现PAAs对TCCs的结构域I和IV具有高亲和力，而对LCC的结构域III和IV具有低亲和力。因此，它们应被视为TCC阻滞剂的有利候选物。新的同源模型用一些特征明确的公认TCC阻滞剂进行了验证。此外，还使用这些模型对所创建的TCC阻滞剂实例进行了评估。
