Extending the Record of Terpenes from Soft Coral Sarcophyton mililatensis |
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Authors: | Min Yang Zeng-Yue Ge Zi-Hui Chen Li-Gong Yao Lin-Fu Liang Yue-Wei Guo |
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Institution: | 1. State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Zhangjiang Hi-Tech Park, Shanghai, 201203 China;2. College of Materials Science and Engineering, Central South University of Forestry and Technology, 498 South Shaoshan Road, Changsha, 410004 China |
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Abstract: | In the present study, a new polyoxygenated cembranoid named sarcomililatol H ( 1 ) as well as six known terpenes 2 – 7 with different skeletons were isolated from South China Sea soft coral Sarcophyton mililatensis. Based on the comprehensive analyses of 1D and 2D NMR spectroscopic data, the structure of the new compound 1 was established. This new cembranoid was characterized by the presence of the rarely encountered tetrahydropyran ring with the ether linkage across C-2 and C-12. By applying the time-dependent density functional theory electronic circular dichroism (TDDFT ECD) approach, the absolute configuration of sarcomililatol H ( 1 ) was determined. All of the isolates were subjected to the anti-inflammatory and anti-tumor bioassays. However, none of them was active in these evaluations. Additionally, the preliminary virtual screening of inhibitory against SARS-CoV-2 by molecular docking showed that diterpene 1 could be regarded as a SARS-CoV-2 main protease (Mpro) inhibitor (binding energy: ?7.63 kcal/mol). The discovery of these terpenes has expanded the chemical diversity and complexity of terpenes from the species S. mililatensis. |
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Keywords: | soft coral Sarcophyton mililatensis terpene structural elucidation SARS-CoV-2 Mpro inhibitor |
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