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Updated: Jun 8, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Molecular docking and structure-activity relationship studies on benzothiazole based non-peptidic BACE-1 inhibitors
Weijun Xu1, Gang Chen, Weiliang Zhu
1School of Chemical and Life Sciences, Singapore Polytechnic, Singapore 139651, Singapore.
Abstract:
A similarity search on the structural analogs of an inhibitor of BACE-1 with IC(50) 2.8μM, which contained a P1 benzothiazole group together with a triazine ring linked by a secondary amine group, was described in this Letter and some more potent inhibitors against BACE-1 were identified. The most potent compound 5 (IC(50)=0.12μM) increases the inhibitory potency by 24 folds. Our results suggest that a pyrrolidinyl side group at the P3' and P4' of the inhibitors are favored for strong inhibition and a small aromatic group at the P4 position is also essential to the potency.
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