Network pharmacology-based virtual screening of natural
products from the samara of Ailanthus altissima (Mill.)
Swingle for identification of anticancer therapeutics

亚洲传统医药

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Network pharmacology-based virtual screening of natural products from the samara of Ailanthus altissima (Mill.) Swingle for identification of anticancer therapeutics

Peng Zhao 1 , Zhiyang Yan 1 , Danqi Li 2 , Xiaoxiao Huang 1 *

1 Department of Natural Products Chemistry, Shenyang Pharmaceutical University, Shenyang 110016, PR China; 2 Institute of Functional Molecules, Shenyang University of Chemical Technology, Shenyang 110142, PR China

收稿日期:2017-11-13 修回日期:2017-12-19 出版日期:2018-04-20 发布日期:2017-12-19

Network pharmacology-based virtual screening of natural products from the samara of Ailanthus altissima (Mill.) Swingle for identification of anticancer therapeutics

Peng Zhao 1 , Zhiyang Yan 1 , Danqi Li 2 , Xiaoxiao Huang 1 *

1 Department of Natural Products Chemistry, Shenyang Pharmaceutical University, Shenyang 110016, PR China; 2 Institute of Functional Molecules, Shenyang University of Chemical Technology, Shenyang 110142, PR China

Received:2017-11-13 Revised:2017-12-19 Online:2018-04-20 Published:2017-12-19
Contact: School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, 103 Wenhua Rd., Shenyang 110016, China; Tel.: +86-24-23986510; E-mail: xiaoxiao270@163.com.

摘要/Abstract

摘要： Natural products play a more and more vital role in the discovery of new drug molecules and they are also used for the development of novel anticancer drugs. Literature review shows that the samara of Ailanthus altissima (Mill.) Swingle may possess strong inhibitory efficacy against various types of cancer cells. Therefore a study was carried out to identify selective anticancer agents from the samara. In this report, we employed a docking weighted network pharmacological approach to understand the anticancer potentiality of the samara of Ailanthus altissima (Mill.) Swingle. against six types of cancers. And three compounds with different structure types, namely 1-O-β-D glucopyranosyl-(2S,3R,4E,9E)-2-(2'R hydroxyhexadecenoylamino)-4,9-octadecadiene-l,3-diol (FO45), quercetin 3-O-β-D-glucopyranoside (FF39), 6α-hydroxystigmast-4-en-3-one (FS5), were predicted to have potential activities for cancer target proteins. FO45 was found to have maximum interactions with 45 liver cancer targets in terms of docking weighted network pharmacological analysis. We believe that our present study may provide important clues for finding novel lead compounds for cancer.

关键词: the samara of Ailanthus altissima (Mill.) Swingle, network pharmacology, anticancer activity

Abstract: Natural products play a more and more vital role in the discovery of new drug molecules and they are also used for the development of novel anticancer drugs. Literature review shows that the samara of Ailanthus altissima (Mill.) Swingle may possess strong inhibitory efficacy against various types of cancer cells. Therefore a study was carried out to identify selective anticancer agents from the samara. In this report, we employed a docking weighted network pharmacological approach to understand the anticancer potentiality of the samara of Ailanthus altissima (Mill.) Swingle. against six types of cancers. And three compounds with different structure types, namely 1-O-β-D glucopyranosyl-(2S,3R,4E,9E)-2-(2'R hydroxyhexadecenoylamino)-4,9-octadecadiene-l,3-diol (FO45), quercetin 3-O-β-D-glucopyranoside (FF39), 6α-hydroxystigmast-4-en-3-one (FS5), were predicted to have potential activities for cancer target proteins. FO45 was found to have maximum interactions with 45 liver cancer targets in terms of docking weighted network pharmacological analysis. We believe that our present study may provide important clues for finding novel lead compounds for cancer.

Key words: the samara of Ailanthus altissima (Mill.) Swingle, network pharmacology, anticancer activity

Peng Zhao,Zhiyang Yan,Danqi Li,Xiaoxiao Huang. Network pharmacology-based virtual screening of natural products from the samara of Ailanthus altissima (Mill.) Swingle for identification of anticancer therapeutics[J]. 亚洲传统医药.

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亚洲传统医药

Network pharmacology-based virtual screening of natural products from the samara of Ailanthus altissima (Mill.) Swingle for identification of anticancer therapeutics

Network pharmacology-based virtual screening of natural products from the samara of Ailanthus altissima (Mill.) Swingle for identification of anticancer therapeutics

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