Abstract
Andrographolide derivatives were shown to inhibit α-glucosidase. To investigate the relationship between activities and structures of andrographolide derivatives, a training set was chosen from 25 andrographolide derivatives by the principal component analysis (PCA) method, and a quantitative structure-activity relationship (QSAR) was established by 2D and 3D QSAR methods. The cross-validation r2 (0.731) and standard error (0.225) illustrated that the 2D-QSAR model was able to identify the important molecular fragments and the cross-validation r2 (0.794) and standard error (0.127) demonstrated that the 3D-QSAR model was capable of exploring the spatial distribution of important fragments. The obtained results suggested that proposed combination of 2D and 3D QSAR models could be useful in predicting the α-glucosidase inhibiting activity of andrographolide derivatives.
Highlights
Andrographis paniculate is a plant widely used as a traditional Chinese medicine in China, India, and other Asian countries [1,2]
It has been well known that α-glucosidase is a key enzyme in the absorption of sugar in the small intestine mucous membrane, and its activity is closely related to blood glucose levels
principal component analysis (PCA), Hologram QSAR (HQSAR), CoMFA, CoMSIA were performed by Sybyl7.03 (Tripos Co., LTD) program
Summary
Andrographis paniculate is a plant widely used as a traditional Chinese medicine in China, India, and other Asian countries [1,2]. Extracts and constituents of Andrographis paniculate exhibit broad pharmacological activities, such as anti-bacterial, ant-malarial, anti-inflammatory, anti-tumor, immunological regulation, and hepatoprotective effects [3,4,5,6,7,8,9,10,11,12]. Some andrographolide derivatives were reported to decrease blood glucose level by inhibiting α-glucosidase [13,14]. It has been well known that α-glucosidase is a key enzyme in the absorption of sugar in the small intestine mucous membrane, and its activity is closely related to blood glucose levels. Efforts had been made in modification and synthesis of novel andrographolide derivatives to find more potent and safer α-glucosidase inhibitors. Knowledge about the relationships between structures of andrographolide derivatives and their inhibitory activities on α-glucosidase could greatly facilitate the drug discovery process
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