从 Monotheca buxifolia 中分离的植物成分对肝细胞癌细胞系 HepG2 的细胞毒活性：体外和分子对接研究,ACS Omega

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从 Monotheca buxifolia 中分离的植物成分对肝细胞癌细胞系 HepG2 的细胞毒活性：体外和分子对接研究
ACS Omega ( IF 3.7 ) Pub Date : 2023-09-02 , DOI: 10.1021/acsomega.3c03705
Said Hassan ₁ , Bashir Ahmad ₂ , Muhammad Waseem Khan ₃ , Zafar Abbass Shah ₄ , Amin Ullah ₅ , Sana Ullah ₆ , Dilfaraz Khan ₇ , Muhammad Rizwan ₈ , Ajaz Ahmad ₉ , Qurban Ali ₁₀ , Prashant Kaushik ₁₁ , Semih Yilmaz ₁₂

Affiliation

Institute of Biotechnology and Microbiology, Bacha Khan University Charsadda, Charsadda 24420, Pakistan.
Center of Biotechnology and Microbiology, University of Peshawar, Peshawar 25120, Pakistan.
Institute of Pharmaceutical Sciences, Khyber Medical University, Peshawar 25001, Pakistan.
Department of Bioinformatics, Hazara University Mansehra, Mansehra 21300, Pakistan.
Department of Health & Biological Sciences, Abasyn University, Peshawar 25120, Pakistan.
Department of Zoology, Division of Science and Technology, University of Education, Lahore 54000, Pakistan.
Institute of Chemical Sciences, Gomal University Dera Ismail Khan 29050, Pakistan.
Center for Biotechnology and Microbiology, Swat University, Swat 19130, Pakistan.
Department of Clinical Pharmacy, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
Department of Plant Breeding and Genetics, Faculty of Agricultural Sciences, University of the Punjab Lahore 54590, Pakistan.
Instituto de Conservación y Mejora de la Agrodiversidad Valenciana, Universitat Politècnica de València, Valencia 46022, Spain.
Department of Agriculture Biotechnology, Division of Enzyme and Microbial Biotechnology, Erciyes University, Talas 38280, Turkey.

天然产物和常规化疗药物被认为可以增强抗癌治疗效果，同时降低毒性。目前的研究调查了Monotheca buxifolia生物活性化合物对 HepG2 细胞系的细胞毒性和凋亡作用。MTT法用于评估对HepG2细胞活力的影响。研究形态变化。使用膜联蛋白-V-FITC/PI 来证明细胞凋亡活性。进行了分子动力学模拟研究，以研究 PPRAδ 蛋白活性位点的化合物结合模式。MTT 和膜联蛋白 V-FITC/PI 测定表明，分离的化合物月桂酸、齐墩果酸和邻苯二甲酸二（2-乙基己基）酯可抑制肝细胞癌细胞的生长。月桂酸的 IC 50 值为 56.46 ± 1.20 μg/mL，齐墩果酸为 31.94 ± 1.03 μg/mL，邻苯二甲酸二(2-乙基己基)酯为 83.80 ± 2.18 μg/ mL _。处理24小时后，用月桂酸、齐墩果酸和邻苯二甲酸二(2-乙基己基)酯处理的HepG2细胞分别观察到29.5%、52.1%和22.4%的细胞凋亡。形态学测定和赫斯特染色显微镜显示，该处理引起细胞膜和核凝结的形态变化。高波动表明各种相互作用非常有效并且被广泛采用，反之亦然。齐墩果酸表现出较高的残基波动，在 PPRAδ 蛋白的活性位点保持稳定并参与各种相互作用，同时在其他两种化合物的结合位点保持局部波动。这些发现得出结论，月桂酸、齐墩果酸和邻苯二甲酸双(2-乙基己基)酯对HepG2细胞具有显着的诱导细胞凋亡的促凋亡作用。我们的研究结果表明这些生物活性化合物可以用作辅助疗法。

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Cytotoxic Activity of Phytoconstituents Isolated from Monotheca buxifolia against Hepatocellular Carcinoma Cell Line HepG2: In Vitro and Molecular Docking Studies

Natural products and conventional chemotherapeutic drugs are believed to enhance anticancer treatment efficacy while lowering toxicity. The current study investigates the cytotoxic and apoptogenic effects of Monotheca buxifolia bioactive compounds on HepG2 cell lines. MTT assay was used to assess the effect on the viability of HepG2 cells. Morphological changes were investigated. Annexin-V-FITC/PI was used to demonstrate apoptotic activity. A molecular dynamics simulation study was carried out to investigate the compound binding pattern in the active site of the PPRAδ protein. MTT and annexin V-FITC/PI assays revealed that the isolated compounds lauric acid, oleanolic acid, and bis(2-ethylhexyl) phthalate inhibited the growth of hepatocellular cancer cells. The IC₅₀ value for lauric acid was 56.46 ± 1.20 μg/mL, 31.94 ± 1.03 μg/mL for oleanolic acid, and 83.80 ± 2.18 μg/mL for bis(2-ethylhexyl) phthalate. Apoptosis was observed in 29.5, 52.1 and 22.4% of HepG2 cells treated with lauric acid, oleanolic acid, and bis(2-ethylhexyl) phthalate, respectively, after 24 h of treatment. Morphological assays and Hoechst staining microscopy revealed that the treatment caused morphological changes in the cell membrane and nuclear condensation. The high fluctuation indicates that various interactions were highly potent and widely adopted, and vice versa. Oleanolic acid displayed high residue fluctuation, remaining stable in the active site of the PPRAδ protein and involved in various interactions while remaining locally fluctuating in the binding sites of the other two compounds. These findings concluded that lauric acid, oleanolic acid, and bis(2-ethylhexyl) phthalate have a significant apoptogenic effect against HepG2 cells in inducing apoptosis. Our findings suggest that these bioactive compounds could be used as adjuvant therapies.

更新日期：2023-09-02

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