Discovery of novel theophylline derivatives bearing tetrazole scaffold for the treatment of Alzheimer's disease.

ABSTRACT: Alzheimer's disease (AD) is associated with AChE and BACE1 enzymes. Designing inhibitors for preventing these enzymes can be benefit for AD treatment. In this context, theophylline derivatives were generated to prevent the biological activity of AChE and BACE1. In particular, the potential inhibitory of these compounds was rapidly and accurately estimated via knowledge-methods. The in vitro tests were then performed to validate the artificial intelligent approach. Among these, compound 12 exhibited the most potent AChE inhibition with an IC₅₀ of 15.68 μM, while showing limited activity against BACE1. In addition, six compounds were indicated that are able to inhibit AChE, however, the theophylline derivatives play poor performance over the BACE1 target. Atomistic s

SUBMITTER: Hung NV 

PROVIDER: S-EPMC11877286 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature