In silico studies of ASEM analogues targeting α7-nAChR and experimental verification.

ABSTRACT: The α7 nicotinic acetylcholine receptor (α7-nAChR) is implicated in a variety of neurodegenerative and neuropsychiatric disorders, such as Alzheimer's disease (AD) and schizophrenia. The progress of these disorders can be studied using positron emission tomography (PET) with radiotracers for α7-nAChR. [¹⁸F]ASEM and [¹⁸F] para-ASEM (also referred to as [¹⁸F]DBT-10) are novel and potent α7-nAChR PET radiotracers which have successfully been used in human subjects and nonhuman primates, though further improvement of them is still a pressing task in the community of neurodegeneration research. In this work, we demonstrate the use of modern in silico techniques to predict the binding modes, binding strengths, and residence times for molecular PET t

SUBMITTER: Zhou Y 

PROVIDER: S-EPMC9134020 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature