How computational chemistry helps to investigate membrane transporters

Membranes transporters and ion channels are transmembrane proteins responsible of the exchange of a wide variety of substances between the extra and intracellular sides of the membrane. ion channel malfunctions,also referred to as channelopathies,have been associated with many human diseases such as cardiac,muscular,and neuronal disorders. channelopathies could be broadly classified as acquired or congenital. the acquired ones may result from drug interaction with ion channels such as the voltage-gated potassium channels,herg. indeed,an acquired loss of function of herg channel may increase the risk of sudden cardiac death. thus,it becomes important for pharmaceutical industries to test potential drug interactions with ion channels as early as possible in drug discovery process. moreover,in silico methods were developed to reduce the failure rate of drug candidates as well as their high development costs. this mini review presents an overview of the main computational chemistry methods that are used for the investigation of ion channel proteins. © 2017,university of mohammed premier oujda morocco.