Application of In Silico Methods to Support Experimental Data: Interactions of Antidepressants with Nicotinic Acetylcholine Receptors

摘要: Over the last decades, several computational (in silico) methods have been developed and applied to test pharmacological hypotheses. An important hypothesis is that therapeutic activity of many commonly used antidepressants may be partially mediated through inhibition different nicotinic acetylcholine receptors (nAChRs). This based on pathologic conditions where cholinergic system exacerbated compared adrenergic system. Different in silico methods, including comparative/homology modeling, molecular docking, dynamics simulations, employed study interactions between classes with distinct nAChR subtypes. More specifically, these were structurally characterize antidepressant binding sites better understand their inhibitory mechanisms. review focuses found explaining supporting experimental results concerning interaction Among studied are norepinephrine selective reuptake inhibitors (e.g., (-)-reboxetine) as well less such dopamine/norepinephrine (±)-bupropion its derivatives), tricyclic imipramine), (±)-mecamylamine enantiomers.