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Molecules 2017, 22(3), 363; doi:10.3390/molecules22030363

An Investigation on the Quantitative Structure-Activity Relationships of the Anti-Inflammatory Activity of Diterpenoid Alkaloids

1
School of Pharmacy, Shenyang Pharmaceutical University, Shenyang 110016, China
2
School of Chinese Traditional Materia Medica, Shenyang Pharmaceutical University, Shenyang 110016, China
3
School of Medical Devices, Shenyang Pharmaceutical University, Shenyang 110016, China
*
Author to whom correspondence should be addressed.
Academic Editor: Jean-Marc Sabatier
Received: 31 December 2016 / Revised: 21 February 2017 / Accepted: 23 February 2017 / Published: 27 February 2017
(This article belongs to the Special Issue Structure-Activity Relationship of Natural Products)
View Full-Text   |   Download PDF [8263 KB, uploaded 27 February 2017]   |  

Abstract

Diterpenoid alkaloids are extracted from plants. These compounds have broad biological activities, including effects on the cardiovascular system, anti-inflammatory and analgesic actions, and anti-tumor activity. The anti-inflammatory activity was determined by carrageenan-induced rat paw edema and experimental trauma in rats. The number of studies focused on the determination, quantitation and pharmacological properties of these alkaloids has increased dramatically during the past few years. In this work we built a dataset composed of 15 diterpenoid alkaloid compounds with diverse structures, of which 11 compounds were included in the training set and the remaining compounds were included in the test set. The quantitative chemistry parameters of the 15 diterpenoid alkaloids compound were calculated using the HyperChem software, and the quantitative structure–activity relationship (QSAR) of these diterpenoid alkaloid compounds were assessed in an anti-inflammation model based on half maximal effective concentration (EC50) measurements obtained from rat paw edema data. The QSAR prediction model is as follows: log ( E C 50 ) = 0.0260 × SAA + 0.0086 × SAG + 0.0011 × VOL 0.0641 × HE 0.2628 × LogP 0.5594 × REF 0.2211 × POL 0.1964 × MASS + 0.088 × BE + 0.1398 × HF (R2 = 0.981, Q2 = 0.92). The validated consensus EC50 for the QSAR model, developed from the rat paw edema anti-inflammation model used in this study, indicate that this model was capable of effective prediction and can be used as a reliable computational predictor of diterpenoid alkaloid activity. View Full-Text
Keywords: diterpenoid alkaloids; anti-inflammatory; quantitative structure-activity relationship (QSAR) diterpenoid alkaloids; anti-inflammatory; quantitative structure-activity relationship (QSAR)
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Li, X.; Li, N.; Sui, Z.; Bi, K.; Li, Z. An Investigation on the Quantitative Structure-Activity Relationships of the Anti-Inflammatory Activity of Diterpenoid Alkaloids. Molecules 2017, 22, 363.

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