Alignment Independent 3D-QSAR Study of BACE1 Inhibitors as Anti-Alzheimer Drugs

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

IRANCC20_508

تاریخ نمایه سازی: 28 اردیبهشت 1398

Abstract:

β-secretase (beta-amyloid converting enzyme 1[BACE1]) is involved in the first and rate-limiting step of β-amyloid (Aβ) peptides production, which leads to the pathogenesis of Alzheimer s disease(AD).Therefore, is an appropriate target for developing novel anti-Alzheimer drugs. In order to understand the structural characteristics correlated with the potency of BACE1 inhibitors, a Molecular Interaction Fields (MIF) based alignment independent three-dimensional quantitative structure-activity relationship (3D-QSAR) study was conducted. The predicted values of pIC50 are in good agreement with the experimental results of biological activity, indicating that the 3D-QSAR model can be select for further studies. The resulted model PLS analysis indicated that the compound activities were in good agreement with experimentally observed values (R2=0.73, Q2LOO=0.57 and R2 Pred=0.842).

Authors

Milad Namroudi

Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran

Shabnam Hooshmand

Department of Chemistry, Faculty of Science, Golestan University, Gorgan, Iran

Ghasem Bahlakeh

Department of Chemistry, Faculty of Engineering, Golestan University, Gorgan, Iran