枸杞茎皮的LC-HRMS代谢物谱分析及乳腺癌受体的芯片研究

IF 0.7 Q4 PHARMACOLOGY & PHARMACY INDONESIAN JOURNAL OF PHARMACY Pub Date : 2023-09-14 DOI:10.22146/ijp.6938
None Agus Saputra, None Ietje Wientarsih, None Mohamad Rafi, None Lina Noviyanti Sutardi, None Silmi Mariya
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引用次数: 0

摘要

阿玛兰是一种药用植物,用作壮阳药。多项研究表明,它具有抑制细胞增殖等生物活性,是导致抗癌活性的机制之一。本研究旨在通过计算机方法分析代谢物并预测对两种乳腺癌受体(ERα (3ERT)和HER2 (3PPO))的活性。采用UHPLC-Q-Orbitrap-HRMS分析水和80%乙醇提取物的代谢物谱。此外,我们还对1,1-二苯基-2-苦味酰肼(DPPH)进行了自由基清除活性。经鉴定,鉴定出46种代谢物(4种未知),主要为喹啉类生物碱。从糖苷和酚基中也鉴定出了一些化合物。从抗氧化能力测试结果来看,80%乙醇提取物的自由基清除能力高于水提取物。分子对接结果表明,化合物四氢木瓜averoline对ERα受体的亲和力最高,超过了天然的4-OHT配体。对于HER2受体,graveoline具有最高的亲和力,但仍低于天然拉帕替尼配体。配体与ERα受体活性位点上的氨基酸Leu 387和Glu 419以及HER2受体上的Phe1004相互作用被认为在增加能量亲和力中起重要作用。总的来说,所有化合物对HER2受体的亲和力都高于ERα。生物碱具有抗癌活性。应该进行进一步的研究以确定这些化合物对乳腺癌细胞的体外活性。
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LC-HRMS Metabolite Profiling of Lunasia amara Stem Bark and In Silico Study in Breast Cancer Receptors
L. amara is a medicinal plant used as an aphrodisiac. Several studies show it has a compound with biological activities such as inhibition of cell proliferation, one of the mechanisms leading to anticancer activities. This study aimed to profile the metabolites and predict activity against two breast cancer receptors (ERα (3ERT) and HER2 (3PPO)) with an in silico approach. Metabolite profiling of water and 80% ethanol extract was analyzed by UHPLC-Q-Orbitrap-HRMS. Also, we performed a radical scavenging activity by 1,1-diphenyl-2-picrylhydrazyl (DPPH). Putative identification of metabolite in L. amara showed the 46 metabolites (4 unknown) were identified and predominantly as quinoline alkaloids. Some of the compounds from glycosides and phenol groups were also identified. From the antioxidant capacity test results, the 80% ethanol extract had a higher radical scavenging capacity than the aqueous extract. Based on the molecular docking results, the highest affinity for the ERα receptor was found in the tested compound tetrahydropapaveroline and exceeded the native 4-OHT ligand. For the HER2 receptor, graveolinine has the highest affinity but is still below the native lapatinib ligand. Ligand interactions with the amino acids Leu 387 and Glu 419 on the active site of the ERα receptor and Phe1004 on the HER2 receptor are thought to play an important role in increasing the energy affinity. Overall, all compounds showed higher affinity for HER2 receptors than ERα. Alkaloids demonstrated anticancer activity. Further research should be conducted to determine the in vitro activity of these compounds on breast cancer cells.
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来源期刊
INDONESIAN JOURNAL OF PHARMACY
INDONESIAN JOURNAL OF PHARMACY PHARMACOLOGY & PHARMACY-
CiteScore
1.20
自引率
0.00%
发文量
38
审稿时长
12 weeks
期刊介绍: The journal had been established in 1972, and online publication was begun in 2008. Since 2012, the journal has been published in English by Faculty of Pharmacy Universitas Gadjah Mada (UGM) Yogyakarta Indonesia in collaboration with IAI (Ikatan Apoteker Indonesia or Indonesian Pharmacist Association) and only receives manuscripts in English. Indonesian Journal of Pharmacy is Accredited by Directorate General of Higher Education. The journal includes various fields of pharmaceuticals sciences such as: -Pharmacology and Toxicology -Pharmacokinetics -Community and Clinical Pharmacy -Pharmaceutical Chemistry -Pharmaceutical Biology -Pharmaceutics -Pharmaceutical Technology -Biopharmaceutics -Pharmaceutical Microbiology and Biotechnology -Alternative medicines.
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