Polybenzyls from Gastrodia elata,their agonistic effects on melatonin receptors and structure-activity relationships |
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| Authors: | Si-Yue Chen Chang-An Geng Yun-Bao Ma Xiao-Yan Huang Xiao-Tong Yang Li-Hua Su Xiao-Feng He Tian-Ze Li Zhen-Tao Deng Zhen Gao Xue-Mei Zhang Ji-Jun Chen |
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| Affiliation: | 1. State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, China;2. Yunnan Key Laboratory of Natural Medicinal Chemistry, Kunming 650201, China;3. University of Chinese Academy of Sciences, Beijing 100049, China |
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| Abstract: | Gastrodia elata is a famous traditional Chinese herb with medicinal and edible application. In this study, nine polybenzyls (1?9), including six new ones (2?5, 7 and 9), were isolated from the EtOAc extract of G. elata. Five compounds 1, 3, 4, 6 and 8 were found to activate melatonin receptors. Especially, compound 1 showed agonistic effects on MT1 and MT2 receptors with EC50 values of 237 and 244 μM. For better understanding their structure-activity relationships (SARs), ten polybenzyl analogs were further synthesized and assayed for their activities on melatonin receptors. Preliminary SARs study suggested that two para-hydroxy groups were the key pharmacophore for maintaining activity. Molecular docking simulations verified that compound 1 could strongly interact with MT2 receptor by bonding to Phe 118, Gly 121, His 208, Try 294 and Ala 297 residues. |
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| Keywords: | Corresponding author at: State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, China. Polybenzyls Melatonin receptors Structure-activity relationships Docking study |
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