药效团
对接(动物)
生物信息学
化学
分子动力学
酶
计算生物学
生物化学
药理学
医学
计算化学
生物
护理部
基因
作者
Hadjer Chenafa,Fouzia Mesli,Ismail Daoud,Radja Achiri,Saïd Ghalem,Abdelhak Neghra
标识
DOI:10.1080/07391102.2021.1882340
摘要
Type 2 diabetes mellitus (T2DM) is characterized by elevated blood glucose levels and can lead to serious complications such as nephropathy, neuropathy, retinopathy and cardiovascular disease. The aim of this work is to identify and investigate the inhibition mechanism of natural flavonoids and phenolics acids against, the α-amylase (αA) and α-glucosidase (αG). Therefore, we used different approaches; such as conceptual DFT and pharmacophore mapping in addition to molecular mechanics, dynamics and docking simulations. Whereas, a close agreement was found out to decide that Linarin (Flavones) provides more optimized inhibition of αA and αG enzymes. Our results have shown that Linarin could be useful as preventative agent, and possibly therapeutic modality for the treatment of metabolic diseases.Communicated by Ramaswamy H. Sarma.
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